methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate

C29H30FN7O2 — CID 118653054

IUPACmethyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)c3cncn23)cc1F
InChIInChI=1S/C29H30FN7O2/c1-34(2)22-11-13-36(14-12-22)28-25-17-32-18-37(25)27(26(33-28)20-7-5-19(16-31)6-8-20)21-9-10-24(23(30)15-21)35(3)29(38)39-4/h5-10,15,17-18,22H,11-14H2,1-4H3
InChIKeyLAWOARCHNPMEJK-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.81
Rot. Bonds5

About methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate

methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate (PubChem CID 118653054) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate
PubChem CID118653054
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Namemethyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)c3cncn23)cc1F
InChIInChI=1S/C29H30FN7O2/c1-34(2)22-11-13-36(14-12-22)28-25-17-32-18-37(25)27(26(33-28)20-7-5-19(16-31)6-8-20)21-9-10-24(23(30)15-21)35(3)29(38)39-4/h5-10,15,17-18,22H,11-14H2,1-4H3
InChIKeyLAWOARCHNPMEJK-UHFFFAOYSA-N
XLogP4.81
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate (CID 118653054) is methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)c3cncn23)cc1F.
What is the InChIKey of methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate?
The InChIKey is LAWOARCHNPMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-34(2)22-11-13-36(14-12-22)28-25-17-32-18-37(25)27(26(33-28)20-7-5-19(16-31)6-8-20)21-9-10-24(23(30)15-21)35(3)29(38)39-4/h5-10,15,17-18,22H,11-14H2,1-4H3.
What are the key properties of methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate?
methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate has a molecular weight of 527.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-(4-cyanophenyl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]-N-methylcarbamate is sourced from PubChem (CID 118653054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).