5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one

C23H24FN7O — CID 166707941

IUPAC5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc(=O)n1C
InChIInChI=1S/C23H24FN7O/c1-14-19(13-26-23(32)30(14)3)18-8-15-10-21(25-12-16(15)9-20(18)24)27-22-11-17-4-5-29(2)6-7-31(17)28-22/h8-13H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyBOAZWCNZNQZVCU-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.87
Rot. Bonds3

About 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one

5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one (PubChem CID 166707941) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one
PubChem CID166707941
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc(=O)n1C
InChIInChI=1S/C23H24FN7O/c1-14-19(13-26-23(32)30(14)3)18-8-15-10-21(25-12-16(15)9-20(18)24)27-22-11-17-4-5-29(2)6-7-31(17)28-22/h8-13H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyBOAZWCNZNQZVCU-UHFFFAOYSA-N
XLogP2.87
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one with MolForge

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Related Compounds

2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310247
2-[[7-fluoro-6-[(4R)-4-fluoro-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 159374919
2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 158494989
2-[[7-fluoro-6-(4-methyl-8-oxo-6,7-dihydro-5H-1,5-naphthyridin-3-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 159196921
6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 176695008
7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 159704100
2-[[6-(3,3-difluoro-8-methyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310283
(4S)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310362
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310437
2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-methyl-4,8-dihydropyrazolo[1,5-e][1,2,5]oxadiazepin-7-one
CID 160913417
N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine
CID 146310288
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310431

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one?
The IUPAC name of 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one (CID 166707941) is 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one?
The canonical SMILES for 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc(=O)n1C.
What is the InChIKey of 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one?
The InChIKey is BOAZWCNZNQZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-14-19(13-26-23(32)30(14)3)18-8-15-10-21(25-12-16(15)9-20(18)24)27-22-11-17-4-5-29(2)6-7-31(17)28-22/h8-13H,4-7H2,1-3H3,(H,25,27,28).
What are the key properties of 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one?
5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one has a molecular weight of 433.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 166707941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).