N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C25H23BrN6O — CID 126478706

IUPACN-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C25H23BrN6O/c1-17-15-18(26)7-8-22(17)30-24(33)21-16-29-23(20-6-3-2-5-19(20)21)31-11-13-32(14-12-31)25-27-9-4-10-28-25/h2-10,15-16H,11-14H2,1H3,(H,30,33)
InChIKeyNFLZDMTVFGXHII-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.67
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 126478706) has the molecular formula C25H23BrN6O and a molecular weight of 503.40 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID126478706
Molecular FormulaC25H23BrN6O
Molecular Weight503.40 g/mol
Exact Mass502.11
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C25H23BrN6O/c1-17-15-18(26)7-8-22(17)30-24(33)21-16-29-23(20-6-3-2-5-19(20)21)31-11-13-32(14-12-31)25-27-9-4-10-28-25/h2-10,15-16H,11-14H2,1H3,(H,30,33)
InChIKeyNFLZDMTVFGXHII-UHFFFAOYSA-N
XLogP4.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 126478706) is N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is Cc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is NFLZDMTVFGXHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O/c1-17-15-18(26)7-8-22(17)30-24(33)21-16-29-23(20-6-3-2-5-19(20)21)31-11-13-32(14-12-31)25-27-9-4-10-28-25/h2-10,15-16H,11-14H2,1H3,(H,30,33).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 503.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 126478706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).