(8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C29H37N5O5S — CID 166483862

About (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

(8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483862) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166483862
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• SMILES: C[C@H](C[C@@H](C)S(C)(=O)=O)Oc1ncc([C@@H](N)C2CC2)c2cc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)ncc12
• InChI: InChI=1S/C29H37N5O5S/c1-15(11-16(2)40(6,36)37)38-27-22-14-31-24(12-20(22)21(13-32-27)25(30)18-7-8-18)33-23-10-9-19-26(34-23)17(3)29(4,5)39-28(19)35/h9-10,12-18,25H,7-8,11,30H2,1-6H3,(H,31,33,34)/t15-,16-,17-,25+/m1/s1
• InChIKey: JTKCJSOOXMGQQZ-RKEPPDDRSA-N
• XLogP: 4.82
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 166483862) is (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is C[C@H](C[C@@H](C)S(C)(=O)=O)Oc1ncc([C@@H](N)C2CC2)c2cc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)ncc12.

What is the InChIKey of (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is JTKCJSOOXMGQQZ-RKEPPDDRSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-15(11-16(2)40(6,36)37)38-27-22-14-31-24(12-20(22)21(13-32-27)25(30)18-7-8-18)33-23-10-9-19-26(34-23)17(3)29(4,5)39-28(19)35/h9-10,12-18,25H,7-8,11,30H2,1-6H3,(H,31,33,34)/t15-,16-,17-,25+/m1/s1.

What are the key properties of (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

(8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 567.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).