4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide

C29H28ClN7O2 — CID 134264876

IUPAC4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C29H28ClN7O2/c1-2-25(38)36-13-3-4-20(16-36)26-23-10-12-33-29(31)37(23)27(35-26)19-7-8-21(22(30)14-19)28(39)34-24-15-18(9-11-32-24)17-5-6-17/h2,7-12,14-15,17,20H,1,3-6,13,16H2,(H2,31,33)(H,32,34,39)
InChIKeyXRHMVPWTBOQWHY-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.05
Rot. Bonds6

About 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 134264876) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID134264876
Molecular FormulaC29H28ClN7O2
Molecular Weight542.04 g/mol
Exact Mass541.20
IUPAC Name4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C29H28ClN7O2/c1-2-25(38)36-13-3-4-20(16-36)26-23-10-12-33-29(31)37(23)27(35-26)19-7-8-21(22(30)14-19)28(39)34-24-15-18(9-11-32-24)17-5-6-17/h2,7-12,14-15,17,20H,1,3-6,13,16H2,(H2,31,33)(H,32,34,39)
InChIKeyXRHMVPWTBOQWHY-UHFFFAOYSA-N
XLogP5.05
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265190
4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134265122
5-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 134265100
2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
CID 134265046
4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264787
1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264748
2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid
CID 175409455
1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264725
1-[3-[5-amino-3-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264684
2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial
CID 166829048
4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide
CID 175882814
5-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-ylpyridine-2-carboxamide
CID 175882942

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 134264876) is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide is C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(Cl)c3)n3c(N)nccc23)C1.
What is the InChIKey of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is XRHMVPWTBOQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-2-25(38)36-13-3-4-20(16-36)26-23-10-12-33-29(31)37(23)27(35-26)19-7-8-21(22(30)14-19)28(39)34-24-15-18(9-11-32-24)17-5-6-17/h2,7-12,14-15,17,20H,1,3-6,13,16H2,(H2,31,33)(H,32,34,39).
What are the key properties of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide?
4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 542.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chloro-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 134264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).