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

C24H23N9O3 — CID 139468591

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
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O
InChIInChI=1S/C24H23N9O3/c1-11-14(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/h5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t24-/m0/s1
InChIKeyXAGFAIFEJFTJHJ-DEOSSOPVSA-N
MW485.51 g/mol
LogP1.35
Rot. Bonds3

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-[(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 (PubChem CID 139468591) has the molecular formula C24H23N9O3 and a molecular weight of 485.51 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.

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
PubChem CID139468591
Molecular FormulaC24H23N9O3
Molecular Weight485.51 g/mol
Exact Mass485.19
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
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O
InChIInChI=1S/C24H23N9O3/c1-11-14(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/h5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t24-/m0/s1
InChIKeyXAGFAIFEJFTJHJ-DEOSSOPVSA-N
XLogP1.35
TPSA172.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 with MolForge

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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?
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 (CID 139468591) 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.
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?
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 is 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?
The InChIKey is XAGFAIFEJFTJHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N9O3/c1-11-14(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/h5-9,36H,3-4,10H2,1-2H3,(H2,25,29)(H,26,34)(H,31,35)(H,27,30,32)/t24-/m0/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-[(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 has a molecular weight of 485.51 g/mol, XLogP of 1.35, 3 rotatable bonds, 5 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 139468591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).