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

C25H34N8O — CID 139529144

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

1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529144) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529144
• Molecular Formula: C25H34N8O
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.29
• IUPAC Name: 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: CC(O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CC[C@H](C)C2)n1
• InChI: InChI=1S/C25H34N8O/c1-17-6-7-33(15-17)24-23-20(12-21(28-24)18(2)34)14-27-25(30-23)29-22-5-4-19(13-26-22)16-32-10-8-31(3)9-11-32/h4-5,12-14,17-18,34H,6-11,15-16H2,1-3H3,(H,26,27,29,30)/t17-,18?/m0/s1
• InChIKey: IMMDUHFTTYJEFK-ZENAZSQFSA-N
• XLogP: 2.81
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529144) is 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

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

The canonical SMILES for 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CC[C@H](C)C2)n1.

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

The InChIKey is IMMDUHFTTYJEFK-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H34N8O/c1-17-6-7-33(15-17)24-23-20(12-21(28-24)18(2)34)14-27-25(30-23)29-22-5-4-19(13-26-22)16-32-10-8-31(3)9-11-32/h4-5,12-14,17-18,34H,6-11,15-16H2,1-3H3,(H,26,27,29,30)/t17-,18?/m0/s1.

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

1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 462.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).