4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide

C29H33F2N7O2 — CID 11376266

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide (PubChem CID 11376266) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide
• PubChem CID: 11376266
• Molecular Formula: C29H33F2N7O2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide
• SMILES: Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
• InChI: InChI=1S/C29H33F2N7O2/c1-35-23-4-2-3-20(28(32)39)25(23)26-27(35)29(34-24(33-26)18-37-13-15-40-16-14-37)38-11-9-36(10-12-38)8-7-19-5-6-21(30)22(31)17-19/h2-6,17H,7-16,18H2,1H3,(H2,32,39)
• InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 92.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?

The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide (CID 11376266) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide.

What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?

The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide is Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.

What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?

The InChIKey is VMVGGLFKABPLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-35-23-4-2-3-20(28(32)39)25(23)26-27(35)29(34-24(33-26)18-37-13-15-40-16-14-37)38-11-9-36(10-12-38)8-7-19-5-6-21(30)22(31)17-19/h2-6,17H,7-16,18H2,1H3,(H2,32,39).

What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide is sourced from PubChem (CID 11376266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).