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

C29H33F3N6O — CID 130364461

IUPAC4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F3N6O/c1-28(2)18-38(25-14-33-19-34-15-25)17-22-12-21(4-5-26(22)28)27(39)35-24-11-20(10-23(13-24)29(30,31)32)16-37-8-6-36(3)7-9-37/h4-5,10-15,19H,6-9,16-18H2,1-3H3,(H,35,39)
InChIKeyFBZZFRZOFAPOOA-UHFFFAOYSA-N
MW538.62 g/mol
LogP4.79
Rot. Bonds5

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

4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide (PubChem CID 130364461) has the molecular formula C29H33F3N6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide
PubChem CID130364461
Molecular FormulaC29H33F3N6O
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F3N6O/c1-28(2)18-38(25-14-33-19-34-15-25)17-22-12-21(4-5-26(22)28)27(39)35-24-11-20(10-23(13-24)29(30,31)32)16-37-8-6-36(3)7-9-37/h4-5,10-15,19H,6-9,16-18H2,1-3H3,(H,35,39)
InChIKeyFBZZFRZOFAPOOA-UHFFFAOYSA-N
XLogP4.79
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminopyrimidine amide, 16
CID 16116847
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Aminopyrimidine amide, 18
CID 16118193

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide?
The IUPAC name of 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide (CID 130364461) is 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide?
The InChIKey is FBZZFRZOFAPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O/c1-28(2)18-38(25-14-33-19-34-15-25)17-22-12-21(4-5-26(22)28)27(39)35-24-11-20(10-23(13-24)29(30,31)32)16-37-8-6-36(3)7-9-37/h4-5,10-15,19H,6-9,16-18H2,1-3H3,(H,35,39).
What are the key properties of 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide?
4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide is sourced from PubChem (CID 130364461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).