[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

C29H35ClFN6O6P — CID 67051440

IUPAC[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCC(C)(C)C(OP(=O)(O)O)(N1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)C(C)(C)C
InChIInChI=1S/C29H35ClFN6O6P/c1-27(2,3)29(28(4,5)6,43-44(40,41)42)36-24(38)12-16(26(36)39)11-17-15-32-37-23(33-19-8-9-19)14-22(35-25(17)37)34-21-13-18(30)7-10-20(21)31/h7,10-11,13-15,19,33H,8-9,12H2,1-6H3,(H,34,35)(H2,40,41,42)/b16-11+
InChIKeyZXQQFRMSOBJJOH-LFIBNONCSA-N
MW649.06 g/mol
LogP5.88
Rot. Bonds8

About [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (PubChem CID 67051440) has the molecular formula C29H35ClFN6O6P and a molecular weight of 649.06 g/mol. Its IUPAC name is [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
PubChem CID67051440
Molecular FormulaC29H35ClFN6O6P
Molecular Weight649.06 g/mol
Exact Mass648.20
IUPAC Name[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCC(C)(C)C(OP(=O)(O)O)(N1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)C(C)(C)C
InChIInChI=1S/C29H35ClFN6O6P/c1-27(2,3)29(28(4,5)6,43-44(40,41)42)36-24(38)12-16(26(36)39)11-17-15-32-37-23(33-19-8-9-19)14-22(35-25(17)37)34-21-13-18(30)7-10-20(21)31/h7,10-11,13-15,19,33H,8-9,12H2,1-6H3,(H,34,35)(H2,40,41,42)/b16-11+
InChIKeyZXQQFRMSOBJJOH-LFIBNONCSA-N
XLogP5.88
TPSA158.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
CID 67052181
(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158442867
(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
CID 121257350
(3E)-3-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one
CID 158283468
[(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
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 58313749
3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065644
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The IUPAC name of [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (CID 67051440) is [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is CC(C)(C)C(OP(=O)(O)O)(N1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O)C(C)(C)C.
What is the InChIKey of [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The InChIKey is ZXQQFRMSOBJJOH-LFIBNONCSA-N. The full InChI is InChI=1S/C29H35ClFN6O6P/c1-27(2,3)29(28(4,5)6,43-44(40,41)42)36-24(38)12-16(26(36)39)11-17-15-32-37-23(33-19-8-9-19)14-22(35-25(17)37)34-21-13-18(30)7-10-20(21)31/h7,10-11,13-15,19,33H,8-9,12H2,1-6H3,(H,34,35)(H2,40,41,42)/b16-11+.
What are the key properties of [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate has a molecular weight of 649.06 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 67051440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).