2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H28FN9O — CID 135342855

IUPAC2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cnc6n5CCNC6)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C25H28FN9O/c1-14(2)33-5-3-16-9-21(32-35(16)13-23(33)36)31-20-8-15-7-17(24(26)25(27)18(15)10-29-20)19-11-30-22-12-28-4-6-34(19)22/h7-11,14,28H,3-6,12-13,27H2,1-2H3,(H,29,31,32)
InChIKeyFIXNNPOHLYNRTP-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.66
Rot. Bonds4

About 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342855) has the molecular formula C25H28FN9O and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342855
Molecular FormulaC25H28FN9O
Molecular Weight489.56 g/mol
Exact Mass489.24
IUPAC Name2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cnc6n5CCNC6)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C25H28FN9O/c1-14(2)33-5-3-16-9-21(32-35(16)13-23(33)36)31-20-8-15-7-17(24(26)25(27)18(15)10-29-20)19-11-30-22-12-28-4-6-34(19)22/h7-11,14,28H,3-6,12-13,27H2,1-2H3,(H,29,31,32)
InChIKeyFIXNNPOHLYNRTP-UHFFFAOYSA-N
XLogP2.66
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-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
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
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
5-(tert-butyl)-4-methyl-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4H-1,2,4-triazole-3-carboxamide
CID 135355927
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
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-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
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-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one
CID 10288917

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342855) is 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(Nc3cc4cc(-c5cnc6n5CCNC6)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is FIXNNPOHLYNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O/c1-14(2)33-5-3-16-9-21(32-35(16)13-23(33)36)31-20-8-15-7-17(24(26)25(27)18(15)10-29-20)19-11-30-22-12-28-4-6-34(19)22/h7-11,14,28H,3-6,12-13,27H2,1-2H3,(H,29,31,32).
What are the key properties of 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 489.56 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).