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

C48H46N18O6 — CID 157197271

IUPAC2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O.Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O
InChIInChI=1S/2C24H23N9O3/c2*1-11-14(8-28-21-20(11)31-23(35)24(21,2)36)16-5-12-6-17(27-9-15(12)22(25)29-16)30-18-7-13-3-4-26-19(34)10-33(13)32-18/h2*5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t2*24-/m10/s1
InChIKeyAQJVGNLYJKGRRU-STCDVQFJSA-N
MW971.02 g/mol
LogP2.71
Rot. Bonds6

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

2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 157197271) has the molecular formula C48H46N18O6 and a molecular weight of 971.02 g/mol. Its IUPAC name is 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID157197271
Molecular FormulaC48H46N18O6
Molecular Weight971.02 g/mol
Exact Mass970.38
IUPAC Name2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O.Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O
InChIInChI=1S/2C24H23N9O3/c2*1-11-14(8-28-21-20(11)31-23(35)24(21,2)36)16-5-12-6-17(27-9-15(12)22(25)29-16)30-18-7-13-3-4-26-19(34)10-33(13)32-18/h2*5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t2*24-/m10/s1
InChIKeyAQJVGNLYJKGRRU-STCDVQFJSA-N
XLogP2.71
TPSA345.94 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.02
LogP ≤ 52.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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

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Related Compounds

2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 140921213
2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 140921383
2-[[8-amino-7-fluoro-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 175848738
2-[[8-amino-7-fluoro-6-[(3R)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 175848762
2-[[8-amino-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135344877
2-[[8-amino-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135344919
6-[1-amino-6-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)-2,7-naphthyridin-3-yl]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
CID 135344951
2-[[8-Amino-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135344976
2-[[8-amino-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[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 135345138
2-[[8-Amino-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135345194
2-[[8-amino-6-(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 135345372
(3R)-6-[1-amino-6-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)-2,7-naphthyridin-3-yl]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
CID 139468587

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 157197271) is 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O.Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O.
What is the InChIKey of 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is AQJVGNLYJKGRRU-STCDVQFJSA-N. The full InChI is InChI=1S/2C24H23N9O3/c2*1-11-14(8-28-21-20(11)31-23(35)24(21,2)36)16-5-12-6-17(27-9-15(12)22(25)29-16)30-18-7-13-3-4-26-19(34)10-33(13)32-18/h2*5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t2*24-/m10/s1.
What are the key properties of 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 971.02 g/mol, XLogP of 2.71, 6 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-[(3S)-3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 157197271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).