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

C24H25F3N6O2 — CID 164607708

IUPAC4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CC(F)F)n1)CN(C)CC2
InChIInChI=1S/C24H25F3N6O2/c1-33-7-6-13-9-19(35-2)18(8-15(13)12-33)30-24-29-11-16(22(28)34)23(32-24)31-21-14(10-20(26)27)4-3-5-17(21)25/h3-5,8-9,11,20H,6-7,10,12H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyBHNIRQRAIDURBU-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.01
Rot. Bonds8

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

4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 164607708) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID164607708
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CC(F)F)n1)CN(C)CC2
InChIInChI=1S/C24H25F3N6O2/c1-33-7-6-13-9-19(35-2)18(8-15(13)12-33)30-24-29-11-16(22(28)34)23(32-24)31-21-14(10-20(26)27)4-3-5-17(21)25/h3-5,8-9,11,20H,6-7,10,12H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyBHNIRQRAIDURBU-UHFFFAOYSA-N
XLogP4.01
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 164607708) is 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CC(F)F)n1)CN(C)CC2.
What is the InChIKey of 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is BHNIRQRAIDURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-33-7-6-13-9-19(35-2)18(8-15(13)12-33)30-24-29-11-16(22(28)34)23(32-24)31-21-14(10-20(26)27)4-3-5-17(21)25/h3-5,8-9,11,20H,6-7,10,12H2,1-2H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethyl)-6-fluoroanilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 164607708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).