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

C27H29F3N6O — CID 130364484

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H29F3N6O/c1-18-15-36(24-13-31-17-32-14-24)16-20-9-19(3-4-25(18)20)26(37)33-22-10-21(27(28,29)30)11-23(12-22)35-7-5-34(2)6-8-35/h3-4,9-14,17-18H,5-8,15-16H2,1-2H3,(H,33,37)
InChIKeyJJFZFULVGZVWGT-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.62
Rot. Bonds4

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

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364484) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364484
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H29F3N6O/c1-18-15-36(24-13-31-17-32-14-24)16-20-9-19(3-4-25(18)20)26(37)33-22-10-21(27(28,29)30)11-23(12-22)35-7-5-34(2)6-8-35/h3-4,9-14,17-18H,5-8,15-16H2,1-2H3,(H,33,37)
InChIKeyJJFZFULVGZVWGT-UHFFFAOYSA-N
XLogP4.62
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.62
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)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364484) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-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)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is JJFZFULVGZVWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-18-15-36(24-13-31-17-32-14-24)16-20-9-19(3-4-25(18)20)26(37)33-22-10-21(27(28,29)30)11-23(12-22)35-7-5-34(2)6-8-35/h3-4,9-14,17-18H,5-8,15-16H2,1-2H3,(H,33,37).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 4.62, 4 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)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).