[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone

C30H38N8O4 — CID 139529302

About [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone (PubChem CID 139529302) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone
• PubChem CID: 139529302
• Molecular Formula: C30H38N8O4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.30
• IUPAC Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone
• SMILES: CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3C[C@H](O)CN3CCO)C4)nc2c(N2C3CCC2CC3)n1
• InChI: InChI=1S/C30H38N8O4/c1-17(40)24-12-19-14-31-30(35-27(19)28(33-24)38-20-3-4-21(38)6-5-20)34-26-7-2-18-15-37(9-8-23(18)32-26)29(42)25-13-22(41)16-36(25)10-11-39/h2,7,12,14,17,20-22,25,39-41H,3-6,8-11,13,15-16H2,1H3,(H,31,32,34,35)/t17?,20?,21?,22-,25+/m0/s1
• InChIKey: UPKDPMZMKWYAPG-RJRQYFAMSA-N
• XLogP: 1.66
• TPSA: 151.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone?

The IUPAC name of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone (CID 139529302) is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone.

What is the SMILES notation for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone?

The canonical SMILES for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone is CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3C[C@H](O)CN3CCO)C4)nc2c(N2C3CCC2CC3)n1.

What is the InChIKey of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone?

The InChIKey is UPKDPMZMKWYAPG-RJRQYFAMSA-N. The full InChI is InChI=1S/C30H38N8O4/c1-17(40)24-12-19-14-31-30(35-27(19)28(33-24)38-20-3-4-21(38)6-5-20)34-26-7-2-18-15-37(9-8-23(18)32-26)29(42)25-13-22(41)16-36(25)10-11-39/h2,7,12,14,17,20-22,25,39-41H,3-6,8-11,13,15-16H2,1H3,(H,31,32,34,35)/t17?,20?,21?,22-,25+/m0/s1.

What are the key properties of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone?

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone has a molecular weight of 574.69 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R,4S)-4-hydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 139529302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).