4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole

C26H25N7O — CID 144884987

IUPAC4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
SMILES[O-][N+]1(c2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)CCNCC1
InChIInChI=1S/C26H25N7O/c34-33(12-10-27-11-13-33)26-23-19(16-4-3-5-16)14-28-15-21(23)31-24(32-26)18-8-9-29-25-22(18)17-6-1-2-7-20(17)30-25/h1-2,6-9,14-16,27H,3-5,10-13H2,(H,29,30)
InChIKeyJGAUEBGPZQLXFF-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.40
Rot. Bonds3

About 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole

4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole (PubChem CID 144884987) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
PubChem CID144884987
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
SMILES[O-][N+]1(c2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)CCNCC1
InChIInChI=1S/C26H25N7O/c34-33(12-10-27-11-13-33)26-23-19(16-4-3-5-16)14-28-15-21(23)31-24(32-26)18-8-9-29-25-22(18)17-6-1-2-7-20(17)30-25/h1-2,6-9,14-16,27H,3-5,10-13H2,(H,29,30)
InChIKeyJGAUEBGPZQLXFF-UHFFFAOYSA-N
XLogP4.40
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole with MolForge

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Related Compounds

4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
N-[(1S,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 139473906
5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388134
(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
(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
CID 118388689
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388100
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
5-cyclobutyl-N-(morpholin-3-ylmethyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388110
N-piperidin-4-yl-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388816
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
(3R,4R)-4-[[5-(cyclobutadienyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-3-methylpiperidin-3-ol
CID 118388727
4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
CID 123791487

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole (CID 144884987) is 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole is [O-][N+]1(c2nc(-c3ccnc4[nH]c5ccccc5c34)nc3cncc(C4CCC4)c23)CCNCC1.
What is the InChIKey of 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The InChIKey is JGAUEBGPZQLXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c34-33(12-10-27-11-13-33)26-23-19(16-4-3-5-16)14-28-15-21(23)31-24(32-26)18-8-9-29-25-22(18)17-6-1-2-7-20(17)30-25/h1-2,6-9,14-16,27H,3-5,10-13H2,(H,29,30).
What are the key properties of 4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole has a molecular weight of 451.53 g/mol, XLogP of 4.40, 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-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 144884987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).