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

C22H22F2N6O — CID 163291410

IUPAC4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cccc(F)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)ncc1C(N)=O
InChIInChI=1S/C22H22F2N6O/c1-12-4-3-5-16(23)19(12)28-21-15(20(25)31)10-26-22(29-21)27-18-9-14-11-30(2)7-6-13(14)8-17(18)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyUWGKPPRHQOPLHM-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.64
Rot. Bonds5

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

4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291410) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291410
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cccc(F)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)ncc1C(N)=O
InChIInChI=1S/C22H22F2N6O/c1-12-4-3-5-16(23)19(12)28-21-15(20(25)31)10-26-22(29-21)27-18-9-14-11-30(2)7-6-13(14)8-17(18)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyUWGKPPRHQOPLHM-UHFFFAOYSA-N
XLogP3.64
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291410) is 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-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-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is Cc1cccc(F)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)ncc1C(N)=O.
What is the InChIKey of 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is UWGKPPRHQOPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12-4-3-5-16(23)19(12)28-21-15(20(25)31)10-26-22(29-21)27-18-9-14-11-30(2)7-6-13(14)8-17(18)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-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methylanilino)-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).