[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

C79H82Cl3F3N22O9 — CID 159137981

IUPAC[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(C)N.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CCN1CCN(C)CC1.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CN
InChIInChI=1S/C30H34ClFN8O3.C25H25ClFN7O3.C24H23ClFN7O3/c1-19-20(14-28(41)39(19)18-43-29(42)7-8-38-11-9-37(2)10-12-38)13-21-17-33-40-27(34-23-4-5-23)16-26(36-30(21)40)35-25-15-22(31)3-6-24(25)32;1-13(28)25(36)37-12-33-14(2)15(8-23(33)35)7-16-11-29-34-22(30-18-4-5-18)10-21(32-24(16)34)31-20-9-17(26)3-6-19(20)27;1-13-14(7-22(34)32(13)12-36-23(35)10-27)6-15-11-28-33-21(29-17-3-4-17)9-20(31-24(15)33)30-19-8-16(25)2-5-18(19)26/h3,6,13,15-17,23,34H,1,4-5,7-12,14,18H2,2H3,(H,35,36);3,6-7,9-11,13,18,30H,2,4-5,8,12,28H2,1H3,(H,31,32);2,5-6,8-9,11,17,29H,1,3-4,7,10,12,27H2,(H,30,31)/b20-13+;15-7+;14-6+
InChIKeyKHSUMVXSSHMZRQ-PBCCXIQMSA-N
MW1647.02 g/mol
LogP11.35
Rot. Bonds26

About [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 159137981) has the molecular formula C79H82Cl3F3N22O9 and a molecular weight of 1647.02 g/mol. Its IUPAC name is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID159137981
Molecular FormulaC79H82Cl3F3N22O9
Molecular Weight1647.02 g/mol
Exact Mass1644.57
IUPAC Name[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(C)N.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CCN1CCN(C)CC1.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CN
InChIInChI=1S/C30H34ClFN8O3.C25H25ClFN7O3.C24H23ClFN7O3/c1-19-20(14-28(41)39(19)18-43-29(42)7-8-38-11-9-37(2)10-12-38)13-21-17-33-40-27(34-23-4-5-23)16-26(36-30(21)40)35-25-15-22(31)3-6-24(25)32;1-13(28)25(36)37-12-33-14(2)15(8-23(33)35)7-16-11-29-34-22(30-18-4-5-18)10-21(32-24(16)34)31-20-9-17(26)3-6-19(20)27;1-13-14(7-22(34)32(13)12-36-23(35)10-27)6-15-11-28-33-21(29-17-3-4-17)9-20(31-24(15)33)30-19-8-16(25)2-5-18(19)26/h3,6,13,15-17,23,34H,1,4-5,7-12,14,18H2,2H3,(H,35,36);3,6-7,9-11,13,18,30H,2,4-5,8,12,28H2,1H3,(H,31,32);2,5-6,8-9,11,17,29H,1,3-4,7,10,12,27H2,(H,30,31)/b20-13+;15-7+;14-6+
InChIKeyKHSUMVXSSHMZRQ-PBCCXIQMSA-N
XLogP11.35
TPSA361.10 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.02
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Related Compounds

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58196431
[3-[[5-(5-Chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
CID 67052231
tris[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate
CID 88592479
[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
CID 121257352
tris[[(4Z)-3,3-ditert-butyl-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] phosphate
CID 140220159
(4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 157054001
tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(4E)-4-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157707748
(4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;methane
CID 157772217
(4E)-4-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-fluoro-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157983017
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158308222
tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(1H-pyrazol-5-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159366899
(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159500300

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (CID 159137981) is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(C)N.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CCN1CCN(C)CC1.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CN.
What is the InChIKey of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is KHSUMVXSSHMZRQ-PBCCXIQMSA-N. The full InChI is InChI=1S/C30H34ClFN8O3.C25H25ClFN7O3.C24H23ClFN7O3/c1-19-20(14-28(41)39(19)18-43-29(42)7-8-38-11-9-37(2)10-12-38)13-21-17-33-40-27(34-23-4-5-23)16-26(36-30(21)40)35-25-15-22(31)3-6-24(25)32;1-13(28)25(36)37-12-33-14(2)15(8-23(33)35)7-16-11-29-34-22(30-18-4-5-18)10-21(32-24(16)34)31-20-9-17(26)3-6-19(20)27;1-13-14(7-22(34)32(13)12-36-23(35)10-27)6-15-11-28-33-21(29-17-3-4-17)9-20(31-24(15)33)30-19-8-16(25)2-5-18(19)26/h3,6,13,15-17,23,34H,1,4-5,7-12,14,18H2,2H3,(H,35,36);3,6-7,9-11,13,18,30H,2,4-5,8,12,28H2,1H3,(H,31,32);2,5-6,8-9,11,17,29H,1,3-4,7,10,12,27H2,(H,30,31)/b20-13+;15-7+;14-6+.
What are the key properties of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?
[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 1647.02 g/mol, XLogP of 11.35, 26 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 159137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).