4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole

C28H26F3N7O — CID 123708933

IUPAC4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
SMILESFC(F)(F)Oc1ccc2[nH]c3nccc(-c4nc(N5CCNCC5)c5c(C6CCCC6)cncc5n4)c3c2c1
InChIInChI=1S/C28H26F3N7O/c29-28(30,31)39-17-5-6-21-19(13-17)23-18(7-8-34-26(23)35-21)25-36-22-15-33-14-20(16-3-1-2-4-16)24(22)27(37-25)38-11-9-32-10-12-38/h5-8,13-16,32H,1-4,9-12H2,(H,34,35)
InChIKeyLROXLIRJEZPGGJ-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.69
Rot. Bonds4

About 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole

4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole (PubChem CID 123708933) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
PubChem CID123708933
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
SMILESFC(F)(F)Oc1ccc2[nH]c3nccc(-c4nc(N5CCNCC5)c5c(C6CCCC6)cncc5n4)c3c2c1
InChIInChI=1S/C28H26F3N7O/c29-28(30,31)39-17-5-6-21-19(13-17)23-18(7-8-34-26(23)35-21)25-36-22-15-33-14-20(16-3-1-2-4-16)24(22)27(37-25)38-11-9-32-10-12-38/h5-8,13-16,32H,1-4,9-12H2,(H,34,35)
InChIKeyLROXLIRJEZPGGJ-UHFFFAOYSA-N
XLogP5.69
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole with MolForge

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Related Compounds

4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
CID 123791487
2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118224834
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
(3R)-1-[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118388589
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 121279942
5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 123459091
5-cyclopropyl-2-[2-[(2-methyloxolan-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 144599759
5-cyclopropyl-2-[3-(4-fluorophenyl)-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118225006
4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
4-[4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-cyclobutylpyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118410193
(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
CID 144885064

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole (CID 123708933) is 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole is FC(F)(F)Oc1ccc2[nH]c3nccc(-c4nc(N5CCNCC5)c5c(C6CCCC6)cncc5n4)c3c2c1.
What is the InChIKey of 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole?
The InChIKey is LROXLIRJEZPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c29-28(30,31)39-17-5-6-21-19(13-17)23-18(7-8-34-26(23)35-21)25-36-22-15-33-14-20(16-3-1-2-4-16)24(22)27(37-25)38-11-9-32-10-12-38/h5-8,13-16,32H,1-4,9-12H2,(H,34,35).
What are the key properties of 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole?
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole has a molecular weight of 533.56 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 123708933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).