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

C23H25FN6O2 — CID 163291165

IUPAC4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C)CC2
InChIInChI=1S/C23H25FN6O2/c1-13-5-4-6-17(24)20(13)28-22-16(21(25)31)11-26-23(29-22)27-18-9-15-12-30(2)8-7-14(15)10-19(18)32-3/h4-6,9-11H,7-8,12H2,1-3H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyHTDGUKKHGDXPJQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.51
Rot. Bonds6

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

4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291165) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291165
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C)CC2
InChIInChI=1S/C23H25FN6O2/c1-13-5-4-6-17(24)20(13)28-22-16(21(25)31)11-26-23(29-22)27-18-9-15-12-30(2)8-7-14(15)10-19(18)32-3/h4-6,9-11H,7-8,12H2,1-3H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyHTDGUKKHGDXPJQ-UHFFFAOYSA-N
XLogP3.51
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291165) is 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C)CC2.
What is the InChIKey of 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is HTDGUKKHGDXPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-13-5-4-6-17(24)20(13)28-22-16(21(25)31)11-26-23(29-22)27-18-9-15-12-30(2)8-7-14(15)10-19(18)32-3/h4-6,9-11H,7-8,12H2,1-3H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).