4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C33H36N6O — CID 130364524

IUPAC4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C33H36N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h3-9,14-19,23-24H,10-13,20-22H2,1-2H3,(H,36,40)
InChIKeyFFGQCLBVJOIXHC-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.27
Rot. Bonds6

About 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364524) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364524
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C33H36N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h3-9,14-19,23-24H,10-13,20-22H2,1-2H3,(H,36,40)
InChIKeyFFGQCLBVJOIXHC-UHFFFAOYSA-N
XLogP5.27
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364524) is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21.
What is the InChIKey of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is FFGQCLBVJOIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h3-9,14-19,23-24H,10-13,20-22H2,1-2H3,(H,36,40).
What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).