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

C37H41FN6O4 — CID 168817919

IUPACN-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCC(CN)CC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1
InChIInChI=1S/C37H41FN6O4/c1-46-29-14-12-27(32(19-29)48-3)22-41-35-34-33(43-36(44(34)17-16-40-35)26-10-4-23(20-39)5-11-26)25-8-6-24(7-9-25)21-42-37(45)30-18-28(38)13-15-31(30)47-2/h6-9,12-19,23,26H,4-5,10-11,20-22,39H2,1-3H3,(H,40,41)(H,42,45)
InChIKeyOYZKIEBNTHGSLX-UHFFFAOYSA-N
MW652.77 g/mol
LogP6.34
Rot. Bonds12

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

N-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168817919) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[[4-[3-[4-(aminomethyl)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-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168817919
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC NameN-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCC(CN)CC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1
InChIInChI=1S/C37H41FN6O4/c1-46-29-14-12-27(32(19-29)48-3)22-41-35-34-33(43-36(44(34)17-16-40-35)26-10-4-23(20-39)5-11-26)25-8-6-24(7-9-25)21-42-37(45)30-18-28(38)13-15-31(30)47-2/h6-9,12-19,23,26H,4-5,10-11,20-22,39H2,1-3H3,(H,40,41)(H,42,45)
InChIKeyOYZKIEBNTHGSLX-UHFFFAOYSA-N
XLogP6.34
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-(aminomethyl)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-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168817919) is N-[[4-[3-[4-(aminomethyl)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-[4-(aminomethyl)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-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(CNc2nccn3c(C4CCC(CN)CC4)nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c23)c(OC)c1.
What is the InChIKey of N-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is OYZKIEBNTHGSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-46-29-14-12-27(32(19-29)48-3)22-41-35-34-33(43-36(44(34)17-16-40-35)26-10-4-23(20-39)5-11-26)25-8-6-24(7-9-25)21-42-37(45)30-18-28(38)13-15-31(30)47-2/h6-9,12-19,23,26H,4-5,10-11,20-22,39H2,1-3H3,(H,40,41)(H,42,45).
What are the key properties of N-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 652.77 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-(aminomethyl)cyclohexyl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168817919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).