4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine

C25H22N6OS — CID 158847697

IUPAC4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine
SMILESCc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC4CNC4C3)c1-2
InChIInChI=1S/C25H22N6OS/c1-14-4-2-5-17-18(14)9-20-23(17)24(30-12-15-10-26-21(15)13-30)29-25(28-20)33-16-8-22-19(27-11-16)6-3-7-31(22)32/h2-8,11,15,21,26H,9-10,12-13H2,1H3
InChIKeyCYWPNYJCLLPWAQ-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.10
Rot. Bonds3

About 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine

4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine (PubChem CID 158847697) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine.

Molecular Properties

Compound Name4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine
PubChem CID158847697
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine
SMILESCc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC4CNC4C3)c1-2
InChIInChI=1S/C25H22N6OS/c1-14-4-2-5-17-18(14)9-20-23(17)24(30-12-15-10-26-21(15)13-30)29-25(28-20)33-16-8-22-19(27-11-16)6-3-7-31(22)32/h2-8,11,15,21,26H,9-10,12-13H2,1H3
InChIKeyCYWPNYJCLLPWAQ-UHFFFAOYSA-N
XLogP3.10
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine with MolForge

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Related Compounds

(3S,4S)-4-methyl-1-[8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-3-amine
CID 162257316
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 157101761
3-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,5-naphthyridine
CID 89460808
4-(2-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-[(5-methyl-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidin-8-amine;4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 158379382
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidine
CID 161028384
5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
CID 89460804
3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 67086867
1-[2-[(5-hydroxy-1H-1,5-naphthyridin-3-yl)sulfanyl]-8-methyliminopyrimido[4,5-b]indol-4-yl]azetidin-3-ol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]piperidin-4-yl]-thiophen-2-ylmethanol;[1-[8-(methylamino)-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-indeno[2,1-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 158134303
3-[6-fluoro-8-methyl-2-[2-(3-methylazetidin-1-yl)pyrimidin-5-yl]oxy-9H-indeno[2,1-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 161128313
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-[[5-(2-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
CID 159301015
4-[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 147853440
(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
CID 89460851

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine?
The IUPAC name of 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine (CID 158847697) is 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine.
What is the SMILES notation for 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine?
The canonical SMILES for 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine is Cc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC4CNC4C3)c1-2.
What is the InChIKey of 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine?
The InChIKey is CYWPNYJCLLPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-14-4-2-5-17-18(14)9-20-23(17)24(30-12-15-10-26-21(15)13-30)29-25(28-20)33-16-8-22-19(27-11-16)6-3-7-31(22)32/h2-8,11,15,21,26H,9-10,12-13H2,1H3.
What are the key properties of 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine?
4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine has a molecular weight of 454.56 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-8-methyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-9H-indeno[2,1-d]pyrimidine is sourced from PubChem (CID 158847697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).