4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole

C26H23F2N7 — CID 123791487

IUPAC4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
SMILESFc1ccc(F)c2c1[nH]c1nccc(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C26H23F2N7/c27-17-4-5-18(28)23-22(17)21-15(6-7-31-25(21)33-23)24-32-19-13-30-12-16(14-2-1-3-14)20(19)26(34-24)35-10-8-29-9-11-35/h4-7,12-14,29H,1-3,8-11H2,(H,31,33)
InChIKeyUNHQQDHHOCLDQX-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.68
Rot. Bonds3

About 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole

4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole (PubChem CID 123791487) has the molecular formula C26H23F2N7 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
PubChem CID123791487
Molecular FormulaC26H23F2N7
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
SMILESFc1ccc(F)c2c1[nH]c1nccc(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C26H23F2N7/c27-17-4-5-18(28)23-22(17)21-15(6-7-31-25(21)33-23)24-32-19-13-30-12-16(14-2-1-3-14)20(19)26(34-24)35-10-8-29-9-11-35/h4-7,12-14,29H,1-3,8-11H2,(H,31,33)
InChIKeyUNHQQDHHOCLDQX-UHFFFAOYSA-N
XLogP4.68
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole with MolForge

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Related Compounds

2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118224834
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
5-cyclopropyl-2-[3-(4-fluorophenyl)-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118225006
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-3-fluoro-N-phenylpyridin-2-amine
CID 90098933
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
(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
(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
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
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
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(3-fluorocyclobutyl)pyridin-2-amine
CID 90099989

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole (CID 123791487) is 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole is Fc1ccc(F)c2c1[nH]c1nccc(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)c12.
What is the InChIKey of 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole?
The InChIKey is UNHQQDHHOCLDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7/c27-17-4-5-18(28)23-22(17)21-15(6-7-31-25(21)33-23)24-32-19-13-30-12-16(14-2-1-3-14)20(19)26(34-24)35-10-8-29-9-11-35/h4-7,12-14,29H,1-3,8-11H2,(H,31,33).
What are the key properties of 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole?
4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole has a molecular weight of 471.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 123791487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).