1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile

C27H31N7O2 — CID 158651749

IUPAC1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)C4(C#N)CC4)CC3)nc12
InChIInChI=1S/C27H31N7O2/c1-16-18(12-25(36)30-16)11-19-14-29-34-24(32-21-6-7-21)13-23(33-26(19)34)31-20-4-2-17(3-5-20)10-22(35)27(15-28)8-9-27/h11,13-14,17,20-21,32H,1-10,12H2,(H,30,36)(H,31,33)/b18-11+
InChIKeyLSXWKAMOZUHWSN-WOJGMQOQSA-N
MW485.59 g/mol
LogP3.95
Rot. Bonds8

About 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile

1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile (PubChem CID 158651749) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile
PubChem CID158651749
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)C4(C#N)CC4)CC3)nc12
InChIInChI=1S/C27H31N7O2/c1-16-18(12-25(36)30-16)11-19-14-29-34-24(32-21-6-7-21)13-23(33-26(19)34)31-20-4-2-17(3-5-20)10-22(35)27(15-28)8-9-27/h11,13-14,17,20-21,32H,1-10,12H2,(H,30,36)(H,31,33)/b18-11+
InChIKeyLSXWKAMOZUHWSN-WOJGMQOQSA-N
XLogP3.95
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159114677
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 58314692
N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-4-carboxamide
CID 158429175
(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314340
N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,2-thiazole-4-carboxamide
CID 157210934
(4E)-4-[[7-(cyclopropylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157466118
(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158715773
4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide
CID 157453060
(4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157053881
(4E)-4-[[7-(cyclopropylamino)-5-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158685212
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 158750444
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile (CID 158651749) is 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)C4(C#N)CC4)CC3)nc12.
What is the InChIKey of 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile?
The InChIKey is LSXWKAMOZUHWSN-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-16-18(12-25(36)30-16)11-19-14-29-34-24(32-21-6-7-21)13-23(33-26(19)34)31-20-4-2-17(3-5-20)10-22(35)27(15-28)8-9-27/h11,13-14,17,20-21,32H,1-10,12H2,(H,30,36)(H,31,33)/b18-11+.
What are the key properties of 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile?
1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158651749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).