N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide

C26H29ClFN5O2 — CID 174260940

IUPACN-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide
SMILESCN(C=O)CCN(C)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C26H29ClFN5O2/c1-31(17-34)11-12-32(2)24-4-3-18(13-23(24)27)21-15-20(28)16-22(26(21)35)19-5-6-30-25(14-19)33-9-7-29-8-10-33/h3-6,13-17,29,35H,7-12H2,1-2H3
InChIKeyOCKYKAZTXFVAEB-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.85
Rot. Bonds8

About N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide

N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide (PubChem CID 174260940) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide
PubChem CID174260940
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC NameN-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide
SMILESCN(C=O)CCN(C)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C26H29ClFN5O2/c1-31(17-34)11-12-32(2)24-4-3-18(13-23(24)27)21-15-20(28)16-22(26(21)35)19-5-6-30-25(14-19)33-9-7-29-8-10-33/h3-6,13-17,29,35H,7-12H2,1-2H3
InChIKeyOCKYKAZTXFVAEB-UHFFFAOYSA-N
XLogP3.85
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide
CID 166167435
N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide
CID 166167468
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]acetamide
CID 166166170
3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
CID 166165771
N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166166735
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165701
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165722
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165742
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166166777
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
CID 166166671
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166167386
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne
CID 166166274

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide?
The IUPAC name of N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide (CID 174260940) is N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide.
What is the SMILES notation for N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide?
The canonical SMILES for N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide is CN(C=O)CCN(C)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide?
The InChIKey is OCKYKAZTXFVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-31(17-34)11-12-32(2)24-4-3-18(13-23(24)27)21-15-20(28)16-22(26(21)35)19-5-6-30-25(14-19)33-9-7-29-8-10-33/h3-6,13-17,29,35H,7-12H2,1-2H3.
What are the key properties of N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide?
N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide has a molecular weight of 498.00 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide is sourced from PubChem (CID 174260940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).