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

C24H29N7O2 — CID 163291324

IUPAC4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc(C(C)N)c3)n1)CN(C)CC2
InChIInChI=1S/C24H29N7O2/c1-14(25)15-5-4-6-18(9-15)28-23-19(22(26)32)12-27-24(30-23)29-20-10-17-13-31(2)8-7-16(17)11-21(20)33-3/h4-6,9-12,14H,7-8,13,25H2,1-3H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyRPHSOBLKAKAQIY-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.08
Rot. Bonds7

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

4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291324) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291324
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc(C(C)N)c3)n1)CN(C)CC2
InChIInChI=1S/C24H29N7O2/c1-14(25)15-5-4-6-18(9-15)28-23-19(22(26)32)12-27-24(30-23)29-20-10-17-13-31(2)8-7-16(17)11-21(20)33-3/h4-6,9-12,14H,7-8,13,25H2,1-3H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyRPHSOBLKAKAQIY-UHFFFAOYSA-N
XLogP3.08
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
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
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
5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218726
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291324) is 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-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-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc(C(C)N)c3)n1)CN(C)CC2.
What is the InChIKey of 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is RPHSOBLKAKAQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-14(25)15-5-4-6-18(9-15)28-23-19(22(26)32)12-27-24(30-23)29-20-10-17-13-31(2)8-7-16(17)11-21(20)33-3/h4-6,9-12,14H,7-8,13,25H2,1-3H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).