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2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H25N9O3 — CID 139468732

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O
InChIInChI=1S/C25H25N9O3/c1-12-15(9-28-22-21(12)31-24(36)25(22,2)37)17-6-13-7-18(27-10-16(13)23(26)29-17)30-19-8-14-4-5-33(3)20(35)11-34(14)32-19/h6-10,37H,4-5,11H2,1-3H3,(H2,26,29)(H,31,36)(H,27,30,32)/t25-/m1/s1
InChIKeyONMSEBLKEHUXOM-RUZDIDTESA-N
MW499.54 g/mol
LogP1.70
Rot. Bonds3

About 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 139468732) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID139468732
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O
InChIInChI=1S/C25H25N9O3/c1-12-15(9-28-22-21(12)31-24(36)25(22,2)37)17-6-13-7-18(27-10-16(13)23(26)29-17)30-19-8-14-4-5-33(3)20(35)11-34(14)32-19/h6-10,37H,4-5,11H2,1-3H3,(H2,26,29)(H,31,36)(H,27,30,32)/t25-/m1/s1
InChIKeyONMSEBLKEHUXOM-RUZDIDTESA-N
XLogP1.70
TPSA164.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 139468732) is 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O.
What is the InChIKey of 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is ONMSEBLKEHUXOM-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25N9O3/c1-12-15(9-28-22-21(12)31-24(36)25(22,2)37)17-6-13-7-18(27-10-16(13)23(26)29-17)30-19-8-14-4-5-33(3)20(35)11-34(14)32-19/h6-10,37H,4-5,11H2,1-3H3,(H2,26,29)(H,31,36)(H,27,30,32)/t25-/m1/s1.
What are the key properties of 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 499.54 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 139468732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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