N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C36H38FN5O4 — CID 163854096

IUPACN-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCCCC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1
InChIInChI=1S/C36H38FN5O4/c1-44-28-15-13-26(31(20-28)46-3)22-39-34-33-32(41-35(42(33)18-17-38-34)25-7-5-4-6-8-25)24-11-9-23(10-12-24)21-40-36(43)29-19-27(37)14-16-30(29)45-2/h9-20,25H,4-8,21-22H2,1-3H3,(H,38,39)(H,40,43)
InChIKeyOWVDTWNLPZBTPN-UHFFFAOYSA-N
MW623.73 g/mol
LogP7.15
Rot. Bonds11

About N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 163854096) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID163854096
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC NameN-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCCCC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1
InChIInChI=1S/C36H38FN5O4/c1-44-28-15-13-26(31(20-28)46-3)22-39-34-33-32(41-35(42(33)18-17-38-34)25-7-5-4-6-8-25)24-11-9-23(10-12-24)21-40-36(43)29-19-27(37)14-16-30(29)45-2/h9-20,25H,4-8,21-22H2,1-3H3,(H,38,39)(H,40,43)
InChIKeyOWVDTWNLPZBTPN-UHFFFAOYSA-N
XLogP7.15
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 163854096) is N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(CNc2nccn3c(C4CCCCC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1.
What is the InChIKey of N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is OWVDTWNLPZBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-44-28-15-13-26(31(20-28)46-3)22-39-34-33-32(41-35(42(33)18-17-38-34)25-7-5-4-6-8-25)24-11-9-23(10-12-24)21-40-36(43)29-19-27(37)14-16-30(29)45-2/h9-20,25H,4-8,21-22H2,1-3H3,(H,38,39)(H,40,43).
What are the key properties of N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 623.73 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-cyclohexyl-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 163854096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).