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

C26H36N8O2 — CID 139529361

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

1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529361) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529361
• Molecular Formula: C26H36N8O2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.30
• IUPAC Name: 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: CC(O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC[C@@H]2C)n1
• InChI: InChI=1S/C26H36N8O2/c1-18-4-3-7-34(18)25-24-21(14-22(29-25)19(2)36)16-28-26(31-24)30-23-6-5-20(15-27-23)17-33-10-8-32(9-11-33)12-13-35/h5-6,14-16,18-19,35-36H,3-4,7-13,17H2,1-2H3,(H,27,28,30,31)/t18-,19?/m0/s1
• InChIKey: VHEVGWKEVFSYIG-OYKVQYDMSA-N
• XLogP: 2.32
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529361) is 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

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

The canonical SMILES for 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC[C@@H]2C)n1.

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

The InChIKey is VHEVGWKEVFSYIG-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18-4-3-7-34(18)25-24-21(14-22(29-25)19(2)36)16-28-26(31-24)30-23-6-5-20(15-27-23)17-33-10-8-32(9-11-33)12-13-35/h5-6,14-16,18-19,35-36H,3-4,7-13,17H2,1-2H3,(H,27,28,30,31)/t18-,19?/m0/s1.

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

1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 492.63 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).