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

C24H26F2N6O2 — CID 163291279

IUPAC4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2
InChIInChI=1S/C24H26F2N6O2/c1-24(25,26)17-6-4-5-7-18(17)29-22-16(21(27)33)12-28-23(31-22)30-19-10-15-13-32(2)9-8-14(15)11-20(19)34-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyQVBLNESWDRSUKK-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.17
Rot. Bonds7

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

4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291279) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291279
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2
InChIInChI=1S/C24H26F2N6O2/c1-24(25,26)17-6-4-5-7-18(17)29-22-16(21(27)33)12-28-23(31-22)30-19-10-15-13-32(2)9-8-14(15)11-20(19)34-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyQVBLNESWDRSUKK-UHFFFAOYSA-N
XLogP4.17
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291279) is 4-[2-(1,1-difluoroethyl)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-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2.
What is the InChIKey of 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is QVBLNESWDRSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-24(25,26)17-6-4-5-7-18(17)29-22-16(21(27)33)12-28-23(31-22)30-19-10-15-13-32(2)9-8-14(15)11-20(19)34-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).