2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C23H23F3N6O2 — CID 163291258

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2
InChIInChI=1S/C23H23F3N6O2/c1-32-8-7-13-10-19(34-2)18(9-14(13)12-32)30-22-28-11-15(20(27)33)21(31-22)29-17-6-4-3-5-16(17)23(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyVSIQVHZYQHUYGP-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.08
Rot. Bonds6

About 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 163291258) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID163291258
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2
InChIInChI=1S/C23H23F3N6O2/c1-32-8-7-13-10-19(34-2)18(9-14(13)12-32)30-22-28-11-15(20(27)33)21(31-22)29-17-6-4-3-5-16(17)23(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyVSIQVHZYQHUYGP-UHFFFAOYSA-N
XLogP4.08
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Hpk1-IN-3
CID 155883041
Narmafotinib
CID 60162119
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
4-(2-Bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883040
US11180482, Example I-2
CID 134564617
Hpk1-IN-4
CID 155925915
WO2022098809, Example 4-1
CID 163291099
4-(2-tert-butylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291143
WO2022098809, Example 4-3
CID 163291165
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
CID 163291180
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291207
4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291232

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 163291258) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is VSIQVHZYQHUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-32-8-7-13-10-19(34-2)18(9-14(13)12-32)30-22-28-11-15(20(27)33)21(31-22)29-17-6-4-3-5-16(17)23(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).