1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

C29H26F3N5O2 — CID 161013459

About 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 161013459) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 161013459
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: COc1cc2c(cc1Nc1ncnc3[nH]c4c(c13)CC(C(=O)CCc1cccc(C(F)(F)F)c1)CC4)C=NC2
• InChI: InChI=1S/C29H26F3N5O2/c1-39-25-12-19-14-33-13-18(19)11-23(25)37-28-26-21-10-17(6-7-22(21)36-27(26)34-15-35-28)24(38)8-5-16-3-2-4-20(9-16)29(30,31)32/h2-4,9,11-13,15,17H,5-8,10,14H2,1H3,(H2,34,35,36,37)
• InChIKey: TXKLSWMVYJTQHX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 161013459) is 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is COc1cc2c(cc1Nc1ncnc3[nH]c4c(c13)CC(C(=O)CCc1cccc(C(F)(F)F)c1)CC4)C=NC2.

What is the InChIKey of 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is TXKLSWMVYJTQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-39-25-12-19-14-33-13-18(19)11-23(25)37-28-26-21-10-17(6-7-22(21)36-27(26)34-15-35-28)24(38)8-5-16-3-2-4-20(9-16)29(30,31)32/h2-4,9,11-13,15,17H,5-8,10,14H2,1H3,(H2,34,35,36,37).

What are the key properties of 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 533.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 161013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).