N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine

C24H38N8S — CID 142534944

IUPACN-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine
SMILESCNSc1ccc(NC2CCCCC2)c(C(N)NN(N)C2CCCN(c3cccnc3)C2)c1
InChIInChI=1S/C24H38N8S/c1-27-33-21-11-12-23(29-18-7-3-2-4-8-18)22(15-21)24(25)30-32(26)20-10-6-14-31(17-20)19-9-5-13-28-16-19/h5,9,11-13,15-16,18,20,24,27,29-30H,2-4,6-8,10,14,17,25-26H2,1H3
InChIKeyPMKSSMJGXWXFNG-UHFFFAOYSA-N
MW470.69 g/mol
LogP3.36
Rot. Bonds9

About N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine

N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine (PubChem CID 142534944) has the molecular formula C24H38N8S and a molecular weight of 470.69 g/mol. Its IUPAC name is N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine
PubChem CID142534944
Molecular FormulaC24H38N8S
Molecular Weight470.69 g/mol
Exact Mass470.29
IUPAC NameN-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine
SMILESCNSc1ccc(NC2CCCCC2)c(C(N)NN(N)C2CCCN(c3cccnc3)C2)c1
InChIInChI=1S/C24H38N8S/c1-27-33-21-11-12-23(29-18-7-3-2-4-8-18)22(15-21)24(25)30-32(26)20-10-6-14-31(17-20)19-9-5-13-28-16-19/h5,9,11-13,15-16,18,20,24,27,29-30H,2-4,6-8,10,14,17,25-26H2,1H3
InChIKeyPMKSSMJGXWXFNG-UHFFFAOYSA-N
XLogP3.36
TPSA107.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.69
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 146541556
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CID 139386622
N'-methyl-N'-[(3S)-1-phenylpiperidin-3-yl]-N-pyridin-3-yloxamide
CID 129401003
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
(1-pyridin-3-ylpiperidin-3-yl)methanamine
CID 83818099
(3S)-1-pyridin-3-ylpiperidine-3-carbonitrile
CID 86336417
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
N-methyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)prop-2-enamide
CID 170551154
1-[6-[(1S)-1-aminoethyl]-3-pyridinyl]-N,N-dimethylpiperidin-3-amine
CID 83127877
1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-N,N-dimethylpiperidin-3-amine
CID 83126913

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine?
The IUPAC name of N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine (CID 142534944) is N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine.
What is the SMILES notation for N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine?
The canonical SMILES for N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine is CNSc1ccc(NC2CCCCC2)c(C(N)NN(N)C2CCCN(c3cccnc3)C2)c1.
What is the InChIKey of N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine?
The InChIKey is PMKSSMJGXWXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8S/c1-27-33-21-11-12-23(29-18-7-3-2-4-8-18)22(15-21)24(25)30-32(26)20-10-6-14-31(17-20)19-9-5-13-28-16-19/h5,9,11-13,15-16,18,20,24,27,29-30H,2-4,6-8,10,14,17,25-26H2,1H3.
What are the key properties of N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine?
N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine has a molecular weight of 470.69 g/mol, XLogP of 3.36, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine is sourced from PubChem (CID 142534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).