2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide

C27H33ClN6O2 — CID 135505842

IUPAC2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(-c3cc(N(C)c4ccc(Cl)cc4)ccc3O)nc2N)CC1
InChIInChI=1S/C27H33ClN6O2/c1-32-14-16-34(17-15-32)13-3-12-30-27(36)22-9-10-24(31-26(22)29)23-18-21(8-11-25(23)35)33(2)20-6-4-19(28)5-7-20/h4-11,18,35H,3,12-17H2,1-2H3,(H2,29,31)(H,30,36)
InChIKeyALUWDMDRTHJYPT-UHFFFAOYSA-N
MW509.05 g/mol
LogP3.83
Rot. Bonds8

About 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide

2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 135505842) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID135505842
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(-c3cc(N(C)c4ccc(Cl)cc4)ccc3O)nc2N)CC1
InChIInChI=1S/C27H33ClN6O2/c1-32-14-16-34(17-15-32)13-3-12-30-27(36)22-9-10-24(31-26(22)29)23-18-21(8-11-25(23)35)33(2)20-6-4-19(28)5-7-20/h4-11,18,35H,3,12-17H2,1-2H3,(H2,29,31)(H,30,36)
InChIKeyALUWDMDRTHJYPT-UHFFFAOYSA-N
XLogP3.83
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-amino-6-[5-(2,4-difluoro-N-methylanilino)-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 154457851
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]furan-3-carboxamide
CID 106686542
2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
2-amino-4-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 61111407
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 10225174
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
2-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168459
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (CID 135505842) is 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is CN1CCN(CCCNC(=O)c2ccc(-c3cc(N(C)c4ccc(Cl)cc4)ccc3O)nc2N)CC1.
What is the InChIKey of 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is ALUWDMDRTHJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-32-14-16-34(17-15-32)13-3-12-30-27(36)22-9-10-24(31-26(22)29)23-18-21(8-11-25(23)35)33(2)20-6-4-19(28)5-7-20/h4-11,18,35H,3,12-17H2,1-2H3,(H2,29,31)(H,30,36).
What are the key properties of 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 135505842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).