(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;(3S)-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

C52H48N20O4 — CID 159761979

About (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;(3S)-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

(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;(3S)-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 (PubChem CID 159761979) has the molecular formula C52H48N20O4 and a molecular weight of 1017.09 g/mol. Its IUPAC name is (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;(3S)-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.

Molecular Properties

• Compound Name: (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;(3S)-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
• PubChem CID: 159761979
• Molecular Formula: C52H48N20O4
• Molecular Weight: 1017.09 g/mol
• Exact Mass: 1016.42
• IUPAC Name: (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;(3S)-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
• SMILES: Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O.Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O
• InChI: InChI=1S/2C26H24N10O2/c2*1-13-16(10-30-23-22(13)33-25(37)26(23,2)38)18-7-14-8-19(29-11-17(14)24(27)31-18)32-20-9-15-3-5-35-6-4-28-21(35)12-36(15)34-20/h2*4,6-11,38H,3,5,12H2,1-2H3,(H2,27,31)(H,33,37)(H,29,32,34)/t2*26-/m10/s1
• InChIKey: NEZVPRJVXRPYQJ-UVZIVPAYSA-N
• XLogP: 4.97
• TPSA: 323.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.09
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (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;(3S)-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?

The IUPAC name of (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;(3S)-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 159761979) is (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;(3S)-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.

What is the SMILES notation for (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;(3S)-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?

The canonical SMILES for (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;(3S)-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 is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@@]2(C)O.Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(=O)[C@]2(C)O.

What is the InChIKey of (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;(3S)-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?

The InChIKey is NEZVPRJVXRPYQJ-UVZIVPAYSA-N. The full InChI is InChI=1S/2C26H24N10O2/c2*1-13-16(10-30-23-22(13)33-25(37)26(23,2)38)18-7-14-8-19(29-11-17(14)24(27)31-18)32-20-9-15-3-5-35-6-4-28-21(35)12-36(15)34-20/h2*4,6-11,38H,3,5,12H2,1-2H3,(H2,27,31)(H,33,37)(H,29,32,34)/t2*26-/m10/s1.

What are the key properties of (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;(3S)-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?

(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;(3S)-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 has a molecular weight of 1017.09 g/mol, XLogP of 4.97, 6 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(3S)-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 is sourced from PubChem (CID 159761979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).