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

C22H23FN6O2 — CID 163291421

IUPAC4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H23FN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyUUIZNBOKGHFPHY-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.20
Rot. Bonds6

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

4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291421) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291421
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3F)n1)CN(C)CC2
InChIInChI=1S/C22H23FN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyUUIZNBOKGHFPHY-UHFFFAOYSA-N
XLogP3.20
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291421) is 4-(2-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-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3F)n1)CN(C)CC2.
What is the InChIKey of 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is UUIZNBOKGHFPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).