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

C22H22F2N6O2 — CID 163291099

IUPAC4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H22F2N6O2/c1-30-7-6-12-9-18(32-2)17(8-13(12)11-30)27-22-26-10-14(20(25)31)21(29-22)28-19-15(23)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyZDFGSYOAYNWSBP-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds6

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

4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291099) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291099
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H22F2N6O2/c1-30-7-6-12-9-18(32-2)17(8-13(12)11-30)27-22-26-10-14(20(25)31)21(29-22)28-19-15(23)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyZDFGSYOAYNWSBP-UHFFFAOYSA-N
XLogP3.34
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291099) is 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,6-difluoroanilino)-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)cccc3F)n1)CN(C)CC2.
What is the InChIKey of 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is ZDFGSYOAYNWSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-30-7-6-12-9-18(32-2)17(8-13(12)11-30)27-22-26-10-14(20(25)31)21(29-22)28-19-15(23)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).