4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol

C33H48N8O2 — CID 170360627

About 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol

4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 170360627) has the molecular formula C33H48N8O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 170360627
• Molecular Formula: C33H48N8O2
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.39
• IUPAC Name: 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol
• SMILES: CCc1nc2c(NC)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)c2nc1NC1CCC(O)CC1
• InChI: InChI=1S/C33H48N8O2/c1-5-27-32(36-23-7-9-25(42)10-8-23)38-30-26(21-35-33(34-2)31(30)37-27)22-6-11-28(29(20-22)43-4)41-14-12-24(13-15-41)40-18-16-39(3)17-19-40/h6,11,20-21,23-25,42H,5,7-10,12-19H2,1-4H3,(H,34,35)(H,36,38)
• InChIKey: BTRUYIZQALHTMR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 101.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol (CID 170360627) is 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol is CCc1nc2c(NC)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)c2nc1NC1CCC(O)CC1.

What is the InChIKey of 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is BTRUYIZQALHTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O2/c1-5-27-32(36-23-7-9-25(42)10-8-23)38-30-26(21-35-33(34-2)31(30)37-27)22-6-11-28(29(20-22)43-4)41-14-12-24(13-15-41)40-18-16-39(3)17-19-40/h6,11,20-21,23-25,42H,5,7-10,12-19H2,1-4H3,(H,34,35)(H,36,38).

What are the key properties of 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol?

4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 588.80 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(methylamino)pyrido[3,4-b]pyrazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170360627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).