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

C28H38N8O3 — CID 134586496

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

2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 134586496) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 134586496
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(Cc2ccc(Nc3ncc4cc(C5CCOC5)nc(N[C@H]5CCCOC5)c4n3)nc2)CC1
• InChI: InChI=1S/C28H38N8O3/c37-11-10-35-6-8-36(9-7-35)17-20-3-4-25(29-15-20)33-28-30-16-22-14-24(21-5-13-39-18-21)32-27(26(22)34-28)31-23-2-1-12-38-19-23/h3-4,14-16,21,23,37H,1-2,5-13,17-19H2,(H,31,32)(H,29,30,33,34)/t21?,23-/m0/s1
• InChIKey: HCVUDTHJMUOGNW-YANBTOMASA-N
• XLogP: 2.37
• TPSA: 120.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 134586496) is 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2ccc(Nc3ncc4cc(C5CCOC5)nc(N[C@H]5CCCOC5)c4n3)nc2)CC1.

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

The InChIKey is HCVUDTHJMUOGNW-YANBTOMASA-N. The full InChI is InChI=1S/C28H38N8O3/c37-11-10-35-6-8-36(9-7-35)17-20-3-4-25(29-15-20)33-28-30-16-22-14-24(21-5-13-39-18-21)32-27(26(22)34-28)31-23-2-1-12-38-19-23/h3-4,14-16,21,23,37H,1-2,5-13,17-19H2,(H,31,32)(H,29,30,33,34)/t21?,23-/m0/s1.

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

2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 534.67 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[8-[[(3S)-oxan-3-yl]amino]-6-(oxolan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).