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

C37H39N11O — CID 44560729

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

2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol (PubChem CID 44560729) has the molecular formula C37H39N11O and a molecular weight of 653.80 g/mol. Its IUPAC name is 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol
• PubChem CID: 44560729
• Molecular Formula: C37H39N11O
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.33
• IUPAC Name: 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2)CC1
• InChI: InChI=1S/C37H39N11O/c49-24-23-46-19-21-48(22-20-46)31-12-11-30-35(41-31)42-33(32(40-30)27-5-2-1-3-6-27)28-9-7-26(8-10-28)25-47-17-13-29(14-18-47)34-43-37(45-44-34)36-38-15-4-16-39-36/h1-12,15-16,29,49H,13-14,17-25H2,(H,43,44,45)
• InChIKey: YAZWKGZMTQWFEC-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-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol (CID 44560729) is 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ncccn7)n[nH]6)CC5)cc4)nc3n2)CC1.

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

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

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

2-[4-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-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-[2-phenyl-3-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 44560729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).