2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

C21H18F2N6O2 — CID 163291202

IUPAC2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4=O)n2)c(F)c1F
InChIInChI=1S/C21H18F2N6O2/c1-10-5-6-15(17(23)16(10)22)28-21-26-9-13(18(24)30)19(29-21)27-14-4-2-3-12-11(14)7-8-25-20(12)31/h2-6,9H,7-8H2,1H3,(H2,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyNQEHIPVCUNZQET-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.94
Rot. Bonds5

About 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide

2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291202) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291202
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4=O)n2)c(F)c1F
InChIInChI=1S/C21H18F2N6O2/c1-10-5-6-15(17(23)16(10)22)28-21-26-9-13(18(24)30)19(29-21)27-14-4-2-3-12-11(14)7-8-25-20(12)31/h2-6,9H,7-8H2,1H3,(H2,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyNQEHIPVCUNZQET-UHFFFAOYSA-N
XLogP2.94
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxy-3-pyridin-2-ylanilino)-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626518
5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167768411
2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818573
4-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidine-5-carboxamide
CID 71245052
2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 25265411
2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide
CID 146094664
4-(2-fluoro-6-methylanilino)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 164607710
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533950

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide (CID 163291202) is 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is Cc1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4=O)n2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is NQEHIPVCUNZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-10-5-6-15(17(23)16(10)22)28-21-26-9-13(18(24)30)19(29-21)27-14-4-2-3-12-11(14)7-8-25-20(12)31/h2-6,9H,7-8H2,1H3,(H2,24,30)(H,25,31)(H2,26,27,28,29).
What are the key properties of 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide?
2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylanilino)-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).