4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

C28H24ClN9O2 — CID 71607586

IUPAC4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C28H24ClN9O2/c1-16-8-10-31-21(15-16)35-26(39)18-6-4-17(5-7-18)22-23-24(30)32-12-14-38(23)25(36-22)20-3-2-13-37(20)27(40)19-9-11-33-28(29)34-19/h4-12,14-15,20H,2-3,13H2,1H3,(H2,30,32)(H,31,35,39)/t20-/m0/s1
InChIKeyAALMSHJZBBBYHC-FQEVSTJZSA-N
MW554.01 g/mol
LogP4.35
Rot. Bonds5

About 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 71607586) has the molecular formula C28H24ClN9O2 and a molecular weight of 554.01 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID71607586
Molecular FormulaC28H24ClN9O2
Molecular Weight554.01 g/mol
Exact Mass553.17
IUPAC Name4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C28H24ClN9O2/c1-16-8-10-31-21(15-16)35-26(39)18-6-4-17(5-7-18)22-23-24(30)32-12-14-38(23)25(36-22)20-3-2-13-37(20)27(40)19-9-11-33-28(29)34-19/h4-12,14-15,20H,2-3,13H2,1H3,(H2,30,32)(H,31,35,39)/t20-/m0/s1
InChIKeyAALMSHJZBBBYHC-FQEVSTJZSA-N
XLogP4.35
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 71607586) is 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is AALMSHJZBBBYHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24ClN9O2/c1-16-8-10-31-21(15-16)35-26(39)18-6-4-17(5-7-18)22-23-24(30)32-12-14-38(23)25(36-22)20-3-2-13-37(20)27(40)19-9-11-33-28(29)34-19/h4-12,14-15,20H,2-3,13H2,1H3,(H2,30,32)(H,31,35,39)/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 554.01 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71607586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).