2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol

C38H41N11O — CID 44560719

About 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol

2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 44560719) has the molecular formula C38H41N11O and a molecular weight of 667.82 g/mol. Its IUPAC name is 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
• PubChem CID: 44560719
• Molecular Formula: C38H41N11O
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.35
• IUPAC Name: 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
• SMILES: Nc1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)n2)cn1
• InChI: InChI=1S/C38H41N11O/c39-33-11-10-30(23-40-33)37-43-36(45-46-37)29-12-14-48(15-13-29)25-26-6-8-28(9-7-26)34-32(27-4-2-1-3-5-27)22-31-24-41-38(44-35(31)42-34)49-18-16-47(17-19-49)20-21-50/h1-11,22-24,29,50H,12-21,25H2,(H2,39,40)(H,43,45,46)
• InChIKey: KOKMYZZUDCMIMA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 44560719) is 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is Nc1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)n2)cn1.

What is the InChIKey of 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The InChIKey is KOKMYZZUDCMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N11O/c39-33-11-10-30(23-40-33)37-43-36(45-46-37)29-12-14-48(15-13-29)25-26-6-8-28(9-7-26)34-32(27-4-2-1-3-5-27)22-31-24-41-38(44-35(31)42-34)49-18-16-47(17-19-49)20-21-50/h1-11,22-24,29,50H,12-21,25H2,(H2,39,40)(H,43,45,46).

What are the key properties of 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?

2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 667.82 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[[4-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 44560719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).