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

C31H35N7O2 — CID 71222925

IUPAC4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CCCN(CC4CCOC4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
InChIInChI=1S/C31H35N7O2/c32-29-28-27(22-5-7-23(8-6-22)31(39)35-26-16-24(9-11-33-26)21-3-4-21)36-30(38(28)14-12-34-29)25-2-1-13-37(18-25)17-20-10-15-40-19-20/h5-9,11-12,14,16,20-21,25H,1-4,10,13,15,17-19H2,(H2,32,34)(H,33,35,39)/t20?,25-/m1/s1
InChIKeyBEYXKZANUWBJBG-GBAXHLBXSA-N
MW537.67 g/mol
LogP4.72
Rot. Bonds7

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

4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 71222925) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(oxolan-3-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-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID71222925
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CCCN(CC4CCOC4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
InChIInChI=1S/C31H35N7O2/c32-29-28-27(22-5-7-23(8-6-22)31(39)35-26-16-24(9-11-33-26)21-3-4-21)36-30(38(28)14-12-34-29)25-2-1-13-37(18-25)17-20-10-15-40-19-20/h5-9,11-12,14,16,20-21,25H,1-4,10,13,15,17-19H2,(H2,32,34)(H,33,35,39)/t20?,25-/m1/s1
InChIKeyBEYXKZANUWBJBG-GBAXHLBXSA-N
XLogP4.72
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(oxolan-3-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-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 71222925) is 4-[8-amino-3-[(3R)-1-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is Nc1nccn2c([C@@H]3CCCN(CC4CCOC4)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is BEYXKZANUWBJBG-GBAXHLBXSA-N. The full InChI is InChI=1S/C31H35N7O2/c32-29-28-27(22-5-7-23(8-6-22)31(39)35-26-16-24(9-11-33-26)21-3-4-21)36-30(38(28)14-12-34-29)25-2-1-13-37(18-25)17-20-10-15-40-19-20/h5-9,11-12,14,16,20-21,25H,1-4,10,13,15,17-19H2,(H2,32,34)(H,33,35,39)/t20?,25-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 537.67 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(oxolan-3-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71222925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).