(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

C26H26N6OS — CID 162257316

IUPAC(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
SMILESCc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@H](C)[C@H](N)C3)c1-2
InChIInChI=1S/C26H26N6OS/c1-15-5-3-6-18-19(15)12-22-24(18)25(31-10-8-16(2)20(27)14-31)30-26(29-22)34-17-11-23-21(28-13-17)7-4-9-32(23)33/h3-7,9,11,13,16,20H,8,10,12,14,27H2,1-2H3/t16-,20+/m0/s1
InChIKeyAKGMIDZVIBZGMZ-OXJNMPFZSA-N
MW470.60 g/mol
LogP3.86
Rot. Bonds3

About (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

(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 (PubChem CID 162257316) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162257316
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name(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
SMILESCc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@H](C)[C@H](N)C3)c1-2
InChIInChI=1S/C26H26N6OS/c1-15-5-3-6-18-19(15)12-22-24(18)25(31-10-8-16(2)20(27)14-31)30-26(29-22)34-17-11-23-21(28-13-17)7-4-9-32(23)33/h3-7,9,11,13,16,20H,8,10,12,14,27H2,1-2H3/t16-,20+/m0/s1
InChIKeyAKGMIDZVIBZGMZ-OXJNMPFZSA-N
XLogP3.86
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.86
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 (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 with MolForge

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Related Compounds

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
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[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
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylquinolin-7-yl)sulfanyl-9H-indeno[2,1-d]pyrimidin-8-amine
CID 160601350
[4-methyl-1-(3-methylquinolin-2-yl)piperidin-3-yl]methanamine
CID 114961620
4-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
CID 162019129
4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-indeno[2,1-d]pyrimidin-8-amine
CID 162019809
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
(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551219
(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
N-[4-[3-[2-[(3R)-3-amino-4-methylpiperidin-1-yl]-4-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166559
1-(5-iodopyrimidin-2-yl)-4-methylpiperidin-3-amine
CID 116648605

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc2c1Cc1nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@H](C)[C@H](N)C3)c1-2.
What is the InChIKey of (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?
The InChIKey is AKGMIDZVIBZGMZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-15-5-3-6-18-19(15)12-22-24(18)25(31-10-8-16(2)20(27)14-31)30-26(29-22)34-17-11-23-21(28-13-17)7-4-9-32(23)33/h3-7,9,11,13,16,20H,8,10,12,14,27H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.60 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162257316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).