N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine

C27H31ClN6S — CID 166658567

IUPACN-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1
InChIInChI=1S/C27H31ClN6S/c1-33-13-15-34(16-14-33)23-10-12-29-27(18-23)32-22-5-7-24(8-6-22)35-31-11-2-3-20-19-30-26-9-4-21(28)17-25(20)26/h4-10,12,17-19,30-31H,2-3,11,13-16H2,1H3,(H,29,32)
InChIKeyBXRUPOZXFYSXEV-UHFFFAOYSA-N
MW507.11 g/mol
LogP5.94
Rot. Bonds9

About N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine

N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 166658567) has the molecular formula C27H31ClN6S and a molecular weight of 507.11 g/mol. Its IUPAC name is N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
PubChem CID166658567
Molecular FormulaC27H31ClN6S
Molecular Weight507.11 g/mol
Exact Mass506.20
IUPAC NameN-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1
InChIInChI=1S/C27H31ClN6S/c1-33-13-15-34(16-14-33)23-10-12-29-27(18-23)32-22-5-7-24(8-6-22)35-31-11-2-3-20-19-30-26-9-4-21(28)17-25(20)26/h4-10,12,17-19,30-31H,2-3,11,13-16H2,1H3,(H,29,32)
InChIKeyBXRUPOZXFYSXEV-UHFFFAOYSA-N
XLogP5.94
TPSA59.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658520
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 156806800
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658603
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]naphthalene-1-sulfonamide
CID 156806854
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The IUPAC name of N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 166658567) is N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine.
What is the SMILES notation for N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The canonical SMILES for N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is CN1CCN(c2ccnc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1.
What is the InChIKey of N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The InChIKey is BXRUPOZXFYSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6S/c1-33-13-15-34(16-14-33)23-10-12-29-27(18-23)32-22-5-7-24(8-6-22)35-31-11-2-3-20-19-30-26-9-4-21(28)17-25(20)26/h4-10,12,17-19,30-31H,2-3,11,13-16H2,1H3,(H,29,32).
What are the key properties of N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 507.11 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 166658567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).