(1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C27H38N8O2 — CID 139529510

About (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529510) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529510
• Molecular Formula: C27H38N8O2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.31
• IUPAC Name: (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCCC2)n1
• InChI: InChI=1S/C27H38N8O2/c1-20(37)23-16-22-18-29-27(32-25(22)26(30-23)35-8-4-2-3-5-9-35)31-24-7-6-21(17-28-24)19-34-12-10-33(11-13-34)14-15-36/h6-7,16-18,20,36-37H,2-5,8-15,19H2,1H3,(H,28,29,31,32)/t20-/m1/s1
• InChIKey: CPDCGVNUKMXTTQ-HXUWFJFHSA-N
• XLogP: 2.71
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The IUPAC name of (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529510) is (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCCC2)n1.

What is the InChIKey of (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The InChIKey is CPDCGVNUKMXTTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-20(37)23-16-22-18-29-27(32-25(22)26(30-23)35-8-4-2-3-5-9-35)31-24-7-6-21(17-28-24)19-34-12-10-33(11-13-34)14-15-36/h6-7,16-18,20,36-37H,2-5,8-15,19H2,1H3,(H,28,29,31,32)/t20-/m1/s1.

What are the key properties of (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

(1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 506.66 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).