2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C24H25FN8O — CID 135342661

IUPAC2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCCN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C24H25FN8O/c1-3-32-5-4-15-8-21(31-33(15)12-22(32)34)30-20-7-14-6-16(17-9-28-11-19(26)13(17)2)23(25)24(27)18(14)10-29-20/h6-11H,3-5,12,26-27H2,1-2H3,(H,29,30,31)
InChIKeyRYNJHUHYCYRRMJ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.25
Rot. Bonds4

About 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342661) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342661
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCCN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C24H25FN8O/c1-3-32-5-4-15-8-21(31-33(15)12-22(32)34)30-20-7-14-6-16(17-9-28-11-19(26)13(17)2)23(25)24(27)18(14)10-29-20/h6-11H,3-5,12,26-27H2,1-2H3,(H,29,30,31)
InChIKeyRYNJHUHYCYRRMJ-UHFFFAOYSA-N
XLogP3.25
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[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
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
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
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-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5,5-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342318
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329
(2R)-2-(4-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-ylamino)-1H-pyrazol-1-yl)propanenitrile
CID 135342344
5-(8-amino-7-fluoro-3-((6-isopropyl-7-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino)isoquinolin-6-yl)-4-ethyloxazol-2(3H)-one
CID 135342375
(R)-2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one (Absolute stereochemistry arbitrarily assigned)
CID 135342409
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342412

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342661) is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CCN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is RYNJHUHYCYRRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-3-32-5-4-15-8-21(31-33(15)12-22(32)34)30-20-7-14-6-16(17-9-28-11-19(26)13(17)2)23(25)24(27)18(14)10-29-20/h6-11H,3-5,12,26-27H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 460.52 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-ethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).