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

C37H39N11O — CID 44560716

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

2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 44560716) has the molecular formula C37H39N11O and a molecular weight of 653.80 g/mol. Its IUPAC name is 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
• PubChem CID: 44560716
• Molecular Formula: C37H39N11O
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.33
• IUPAC Name: 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2)CC1
• InChI: InChI=1S/C37H39N11O/c49-22-21-46-17-19-48(20-18-46)37-40-24-30-23-31(27-5-2-1-3-6-27)32(41-33(30)43-37)28-9-7-26(8-10-28)25-47-15-11-29(12-16-47)34-42-36(45-44-34)35-38-13-4-14-39-35/h1-10,13-14,23-24,29,49H,11-12,15-22,25H2,(H,42,44,45)
• InChIKey: SAJSOIPXKGYZML-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 44560716) is 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2)CC1.

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

The InChIKey is SAJSOIPXKGYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N11O/c49-22-21-46-17-19-48(20-18-46)37-40-24-30-23-31(27-5-2-1-3-6-27)32(41-33(30)43-37)28-9-7-26(8-10-28)25-47-15-11-29(12-16-47)34-42-36(45-44-34)35-38-13-4-14-39-35/h1-10,13-14,23-24,29,49H,11-12,15-22,25H2,(H,42,44,45).

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

2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 653.80 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-phenyl-7-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 44560716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).