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

C23H26N6O3 — CID 163291308

IUPAC4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2
InChIInChI=1S/C23H26N6O3/c1-29-9-8-14-11-20(32-3)18(10-15(14)13-29)27-23-25-12-16(21(24)30)22(28-23)26-17-6-4-5-7-19(17)31-2/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyGSPLKKLFDPBGPY-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.07
Rot. Bonds7

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

4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291308) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291308
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2
InChIInChI=1S/C23H26N6O3/c1-29-9-8-14-11-20(32-3)18(10-15(14)13-29)27-23-25-12-16(21(24)30)22(28-23)26-17-6-4-5-7-19(17)31-2/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyGSPLKKLFDPBGPY-UHFFFAOYSA-N
XLogP3.07
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291308) is 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2.
What is the InChIKey of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is GSPLKKLFDPBGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-29-9-8-14-11-20(32-3)18(10-15(14)13-29)27-23-25-12-16(21(24)30)22(28-23)26-17-6-4-5-7-19(17)31-2/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).