4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide

C29H31N7O — CID 143744427

IUPAC4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCNc1nccn2c(C3CCC(C(=O)Nc4ccc(C)nc4)CC3)nc(-c3[nH]c4ccccc4c3C)c12
InChIInChI=1S/C29H31N7O/c1-17-8-13-21(16-32-17)33-29(37)20-11-9-19(10-12-20)28-35-25(26-27(30-3)31-14-15-36(26)28)24-18(2)22-6-4-5-7-23(22)34-24/h4-8,13-16,19-20,34H,9-12H2,1-3H3,(H,30,31)(H,33,37)
InChIKeyPTSWKRKBSMXTDY-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.84
Rot. Bonds5

About 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide

4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 143744427) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
PubChem CID143744427
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCNc1nccn2c(C3CCC(C(=O)Nc4ccc(C)nc4)CC3)nc(-c3[nH]c4ccccc4c3C)c12
InChIInChI=1S/C29H31N7O/c1-17-8-13-21(16-32-17)33-29(37)20-11-9-19(10-12-20)28-35-25(26-27(30-3)31-14-15-36(26)28)24-18(2)22-6-4-5-7-23(22)34-24/h4-8,13-16,19-20,34H,9-12H2,1-3H3,(H,30,31)(H,33,37)
InChIKeyPTSWKRKBSMXTDY-UHFFFAOYSA-N
XLogP5.84
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide (CID 143744427) is 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide is CNc1nccn2c(C3CCC(C(=O)Nc4ccc(C)nc4)CC3)nc(-c3[nH]c4ccccc4c3C)c12.
What is the InChIKey of 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is PTSWKRKBSMXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-17-8-13-21(16-32-17)33-29(37)20-11-9-19(10-12-20)28-35-25(26-27(30-3)31-14-15-36(26)28)24-18(2)22-6-4-5-7-23(22)34-24/h4-8,13-16,19-20,34H,9-12H2,1-3H3,(H,30,31)(H,33,37).
What are the key properties of 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?
4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(methylamino)-1-(3-methyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 143744427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).