4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

C31H32N8O — CID 71223138

IUPAC4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CCCN(Cc4ccc[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
InChIInChI=1S/C31H32N8O/c32-29-28-27(21-7-9-22(10-8-21)31(40)36-26-17-23(11-13-34-26)20-5-6-20)37-30(39(28)16-14-35-29)24-3-2-15-38(18-24)19-25-4-1-12-33-25/h1,4,7-14,16-17,20,24,33H,2-3,5-6,15,18-19H2,(H2,32,35)(H,34,36,40)/t24-/m1/s1
InChIKeyPAIPQYJTINDEOW-XMMPIXPASA-N
MW532.65 g/mol
LogP5.21
Rot. Bonds7

About 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 71223138) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID71223138
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CCCN(Cc4ccc[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
InChIInChI=1S/C31H32N8O/c32-29-28-27(21-7-9-22(10-8-21)31(40)36-26-17-23(11-13-34-26)20-5-6-20)37-30(39(28)16-14-35-29)24-3-2-15-38(18-24)19-25-4-1-12-33-25/h1,4,7-14,16-17,20,24,33H,2-3,5-6,15,18-19H2,(H2,32,35)(H,34,36,40)/t24-/m1/s1
InChIKeyPAIPQYJTINDEOW-XMMPIXPASA-N
XLogP5.21
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 71223138) is 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is Nc1nccn2c([C@@H]3CCCN(Cc4ccc[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is PAIPQYJTINDEOW-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32N8O/c32-29-28-27(21-7-9-22(10-8-21)31(40)36-26-17-23(11-13-34-26)20-5-6-20)37-30(39(28)16-14-35-29)24-3-2-15-38(18-24)19-25-4-1-12-33-25/h1,4,7-14,16-17,20,24,33H,2-3,5-6,15,18-19H2,(H2,32,35)(H,34,36,40)/t24-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 532.65 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71223138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).