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

C27H30Cl2N6S — CID 166658520

IUPAC6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2cc(Cl)nc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1
InChIInChI=1S/C27H30Cl2N6S/c1-34-11-13-35(14-12-34)22-16-26(29)33-27(17-22)32-21-5-7-23(8-6-21)36-31-10-2-3-19-18-30-25-9-4-20(28)15-24(19)25/h4-9,15-18,30-31H,2-3,10-14H2,1H3,(H,32,33)
InChIKeyGLEIQZASWMCTCN-UHFFFAOYSA-N
MW541.55 g/mol
LogP6.59
Rot. Bonds9

About 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine

6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 166658520) has the molecular formula C27H30Cl2N6S and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
PubChem CID166658520
Molecular FormulaC27H30Cl2N6S
Molecular Weight541.55 g/mol
Exact Mass540.16
IUPAC Name6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2cc(Cl)nc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1
InChIInChI=1S/C27H30Cl2N6S/c1-34-11-13-35(14-12-34)22-16-26(29)33-27(17-22)32-21-5-7-23(8-6-21)36-31-10-2-3-19-18-30-25-9-4-20(28)15-24(19)25/h4-9,15-18,30-31H,2-3,10-14H2,1H3,(H,32,33)
InChIKeyGLEIQZASWMCTCN-UHFFFAOYSA-N
XLogP6.59
TPSA59.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658567
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
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-[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-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
CID 118499189
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
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)propan-1-amine;hydrochloride
CID 154878767

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 166658520) is 6-chloro-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 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is CN1CCN(c2cc(Cl)nc(Nc3ccc(SNCCCc4c[nH]c5ccc(Cl)cc45)cc3)c2)CC1.
What is the InChIKey of 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
The InChIKey is GLEIQZASWMCTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6S/c1-34-11-13-35(14-12-34)22-16-26(29)33-27(17-22)32-21-5-7-23(8-6-21)36-31-10-2-3-19-18-30-25-9-4-20(28)15-24(19)25/h4-9,15-18,30-31H,2-3,10-14H2,1H3,(H,32,33).
What are the key properties of 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine?
6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 541.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 166658520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).