(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one

C28H26FN9O — CID 135342565

IUPAC(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C/C4=C\c3cnn(C)c3)ncc2c(N)c1F
InChIInChI=1S/C28H26FN9O/c1-16-4-5-31-11-21(16)20-7-18-8-24(32-12-22(18)28(30)27(20)29)34-25-9-23-19(6-17-10-33-37(3)13-17)14-36(2)26(39)15-38(23)35-25/h4-13H,14-15,30H2,1-3H3,(H,32,34,35)/b19-6+
InChIKeyNLRDMWPDTDJLLY-KPSZGOFPSA-N
MW523.58 g/mol
LogP4.01
Rot. Bonds4

About (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one

(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342565) has the molecular formula C28H26FN9O and a molecular weight of 523.58 g/mol. Its IUPAC name is (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342565
Molecular FormulaC28H26FN9O
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C/C4=C\c3cnn(C)c3)ncc2c(N)c1F
InChIInChI=1S/C28H26FN9O/c1-16-4-5-31-11-21(16)20-7-18-8-24(32-12-22(18)28(30)27(20)29)34-25-9-23-19(6-17-10-33-37(3)13-17)14-36(2)26(39)15-38(23)35-25/h4-13H,14-15,30H2,1-3H3,(H,32,34,35)/b19-6+
InChIKeyNLRDMWPDTDJLLY-KPSZGOFPSA-N
XLogP4.01
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Related Compounds

2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135343562
1-(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)imidazolidin-2-one
CID 118660806
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-isopropyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342932
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310366
4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-2-one
CID 10227095
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
1-[4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanone
CID 22390480
N-(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)acetamide
CID 118660815
N-[7-(5-fluoro-2-methylphenyl)-5-(2-methylpyrazol-3-yl)-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 71115412
2-[3-[[9-[4-(1-ethylpyrazol-4-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 89708784
N,N-dimethyl-2-[3-[[8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetamide
CID 89708834
2-[4-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 89708853

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342565) is (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C/C4=C\c3cnn(C)c3)ncc2c(N)c1F.
What is the InChIKey of (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is NLRDMWPDTDJLLY-KPSZGOFPSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-16-4-5-31-11-21(16)20-7-18-8-24(32-12-22(18)28(30)27(20)29)34-25-9-23-19(6-17-10-33-37(3)13-17)14-36(2)26(39)15-38(23)35-25/h4-13H,14-15,30H2,1-3H3,(H,32,34,35)/b19-6+.
What are the key properties of (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
(4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 523.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-[(1-methylpyrazol-4-yl)methylidene]-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).