4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C22H22F2N6O2 — CID 170544421

IUPAC4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cc(C)cc3F)n1)CNCC2
InChIInChI=1S/C22H22F2N6O2/c1-11-5-15(23)19(16(24)6-11)29-21-14(20(25)31)10-27-22(30-21)28-17-7-13-9-26-4-3-12(13)8-18(17)32-2/h5-8,10,26H,3-4,9H2,1-2H3,(H2,25,31)(H2,27,28,29,30)
InChIKeyBVIPDORXGJRHNV-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.30
Rot. Bonds6

About 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 170544421) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID170544421
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cc(C)cc3F)n1)CNCC2
InChIInChI=1S/C22H22F2N6O2/c1-11-5-15(23)19(16(24)6-11)29-21-14(20(25)31)10-27-22(30-21)28-17-7-13-9-26-4-3-12(13)8-18(17)32-2/h5-8,10,26H,3-4,9H2,1-2H3,(H2,25,31)(H2,27,28,29,30)
InChIKeyBVIPDORXGJRHNV-UHFFFAOYSA-N
XLogP3.30
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130190
7-(2-fluoro-6-methylphenyl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290939
4-N-[2-(dimethylamino)phenyl]-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-5-methylpyrimidine-2,4-diamine
CID 142365952
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-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 163291420
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130189
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-methyl-3-pyridinyl)quinazolin-2-amine
CID 163290793
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 168846434
[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
CID 165171965

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 170544421) is 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cc(C)cc3F)n1)CNCC2.
What is the InChIKey of 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is BVIPDORXGJRHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-11-5-15(23)19(16(24)6-11)29-21-14(20(25)31)10-27-22(30-21)28-17-7-13-9-26-4-3-12(13)8-18(17)32-2/h5-8,10,26H,3-4,9H2,1-2H3,(H2,25,31)(H2,27,28,29,30).
What are the key properties of 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170544421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).