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

C23H26FN7O — CID 163291148

IUPAC4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCC(N)c1cccc(Nc2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(N)=O)c1
InChIInChI=1S/C23H26FN7O/c1-13(25)14-4-3-5-17(8-14)28-22-18(21(26)32)11-27-23(30-22)29-20-10-16-12-31(2)7-6-15(16)9-19(20)24/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyDFFPDCYNSXDKBB-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.21
Rot. Bonds6

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

4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291148) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291148
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCC(N)c1cccc(Nc2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(N)=O)c1
InChIInChI=1S/C23H26FN7O/c1-13(25)14-4-3-5-17(8-14)28-22-18(21(26)32)11-27-23(30-22)29-20-10-16-12-31(2)7-6-15(16)9-19(20)24/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyDFFPDCYNSXDKBB-UHFFFAOYSA-N
XLogP3.21
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291324
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
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
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
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218927
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846438
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
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-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 163291420
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291198

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291148) is 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is CC(N)c1cccc(Nc2nc(Nc3cc4c(cc3F)CCN(C)C4)ncc2C(N)=O)c1.
What is the InChIKey of 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is DFFPDCYNSXDKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-13(25)14-4-3-5-17(8-14)28-22-18(21(26)32)11-27-23(30-22)29-20-10-16-12-31(2)7-6-15(16)9-19(20)24/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).