5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane

C56H64Cl2F2N12O4S2 — CID 158570920

IUPAC5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.N[C@H]1CCN(c2ccc(-c3cc(NCc4ccc(Cl)cc4F)n4nccc4n3)cc2)C1.S.S
InChIInChI=1S/C33H38ClFN6O4.C23H22ClFN6.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;24-17-4-1-16(20(25)11-17)13-27-23-12-21(29-22-7-9-28-31(22)23)15-2-5-19(6-3-15)30-10-8-18(26)14-30;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);1-7,9,11-12,18,27H,8,10,13-14,26H2;2*1H2/t24-;18-;;/m00../s1
InChIKeyHSBJJHYXUWBGSA-WBBVBIDWSA-N
MW1142.24 g/mol
LogP11.80
Rot. Bonds11

About 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane

5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane (PubChem CID 158570920) has the molecular formula C56H64Cl2F2N12O4S2 and a molecular weight of 1142.24 g/mol. Its IUPAC name is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane.

Molecular Properties

Compound Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane
PubChem CID158570920
Molecular FormulaC56H64Cl2F2N12O4S2
Molecular Weight1142.24 g/mol
Exact Mass1140.40
IUPAC Name5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.N[C@H]1CCN(c2ccc(-c3cc(NCc4ccc(Cl)cc4F)n4nccc4n3)cc2)C1.S.S
InChIInChI=1S/C33H38ClFN6O4.C23H22ClFN6.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;24-17-4-1-16(20(25)11-17)13-27-23-12-21(29-22-7-9-28-31(22)23)15-2-5-19(6-3-15)30-10-8-18(26)14-30;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);1-7,9,11-12,18,27H,8,10,13-14,26H2;2*1H2/t24-;18-;;/m00../s1
InChIKeyHSBJJHYXUWBGSA-WBBVBIDWSA-N
XLogP11.80
TPSA172.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.24
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane with MolForge

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Related Compounds

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57782001
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 70993663
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 76603963
[2-(4-Chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid
CID 118142898
tert-butyl N-[3-(4-chloro-3-fluoro-phenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methyl-carbamat
CID 118143138
tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118143214
tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118194545
tert-butyl N-[(2R)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118194547
tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
CID 140678740
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclohexyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxamide;N-(4-fluorophenyl)pyrrole-1-carboxamide;3-(4-imidazol-1-ylphenyl)-N-phenylpyrazole-1-carboxamide
CID 143541898
1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea
CID 159893250
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-(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 159936782

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane?
The IUPAC name of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane (CID 158570920) is 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane.
What is the SMILES notation for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane?
The canonical SMILES for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.N[C@H]1CCN(c2ccc(-c3cc(NCc4ccc(Cl)cc4F)n4nccc4n3)cc2)C1.S.S.
What is the InChIKey of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane?
The InChIKey is HSBJJHYXUWBGSA-WBBVBIDWSA-N. The full InChI is InChI=1S/C33H38ClFN6O4.C23H22ClFN6.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;24-17-4-1-16(20(25)11-17)13-27-23-12-21(29-22-7-9-28-31(22)23)15-2-5-19(6-3-15)30-10-8-18(26)14-30;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);1-7,9,11-12,18,27H,8,10,13-14,26H2;2*1H2/t24-;18-;;/m00../s1.
What are the key properties of 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane?
5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane has a molecular weight of 1142.24 g/mol, XLogP of 11.80, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;sulfane is sourced from PubChem (CID 158570920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).