(2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol

C27H38N8O2 — CID 139529197

About (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol

(2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol (PubChem CID 139529197) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol
• PubChem CID: 139529197
• Molecular Formula: C27H38N8O2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.31
• IUPAC Name: (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol
• SMILES: C[C@H](CO)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCC2)n1
• InChI: InChI=1S/C27H38N8O2/c1-20(19-37)23-15-22-17-29-27(32-25(22)26(30-23)35-7-3-2-4-8-35)31-24-6-5-21(16-28-24)18-34-11-9-33(10-12-34)13-14-36/h5-6,15-17,20,36-37H,2-4,7-14,18-19H2,1H3,(H,28,29,31,32)/t20-/m1/s1
• InChIKey: MCYKVXLMSISDEP-HXUWFJFHSA-N
• XLogP: 2.36
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol (CID 139529197) is (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol.

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

The canonical SMILES for (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol is C[C@H](CO)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCC2)n1.

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

The InChIKey is MCYKVXLMSISDEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-20(19-37)23-15-22-17-29-27(32-25(22)26(30-23)35-7-3-2-4-8-35)31-24-6-5-21(16-28-24)18-34-11-9-33(10-12-34)13-14-36/h5-6,15-17,20,36-37H,2-4,7-14,18-19H2,1H3,(H,28,29,31,32)/t20-/m1/s1.

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

(2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol has a molecular weight of 506.66 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-1-ol is sourced from PubChem (CID 139529197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).