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

C25H29FN6O3 — CID 175716317

IUPAC4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3[C@@H](C)OC)n1)CN(C)CC2
InChIInChI=1S/C25H29FN6O3/c1-14(34-3)17-6-5-7-19(26)22(17)30-24-18(23(27)33)12-28-25(31-24)29-20-10-16-13-32(2)9-8-15(16)11-21(20)35-4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H2,27,33)(H2,28,29,30,31)/t14-/m1/s1
InChIKeyPWRIFCDSTCSKGB-CQSZACIVSA-N
MW480.54 g/mol
LogP3.91
Rot. Bonds8

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

4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 175716317) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID175716317
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3[C@@H](C)OC)n1)CN(C)CC2
InChIInChI=1S/C25H29FN6O3/c1-14(34-3)17-6-5-7-19(26)22(17)30-24-18(23(27)33)12-28-25(31-24)29-20-10-16-13-32(2)9-8-15(16)11-21(20)35-4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H2,27,33)(H2,28,29,30,31)/t14-/m1/s1
InChIKeyPWRIFCDSTCSKGB-CQSZACIVSA-N
XLogP3.91
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291292
4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291324
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 163291420
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291435
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 170544460
7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846438
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291198
4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291148
tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
CID 163291234
[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol
CID 163217066
4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 170544421

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 175716317) is 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3[C@@H](C)OC)n1)CN(C)CC2.
What is the InChIKey of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is PWRIFCDSTCSKGB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14(34-3)17-6-5-7-19(26)22(17)30-24-18(23(27)33)12-28-25(31-24)29-20-10-16-13-32(2)9-8-15(16)11-21(20)35-4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H2,27,33)(H2,28,29,30,31)/t14-/m1/s1.
What are the key properties of 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175716317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).