N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide

C27H32ClN5O2 — CID 166167468

IUPACN-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide
SMILESCCN(C)CCN(C=O)c1ccc(-c2cccc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H32ClN5O2/c1-3-31(2)15-16-33(19-34)25-8-7-20(17-24(25)28)22-5-4-6-23(27(22)35)21-9-10-30-26(18-21)32-13-11-29-12-14-32/h4-10,17-19,29,35H,3,11-16H2,1-2H3
InChIKeyPMBZYJOANINQPT-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.10
Rot. Bonds9

About N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide

N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide (PubChem CID 166167468) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide
PubChem CID166167468
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC NameN-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide
SMILESCCN(C)CCN(C=O)c1ccc(-c2cccc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H32ClN5O2/c1-3-31(2)15-16-33(19-34)25-8-7-20(17-24(25)28)22-5-4-6-23(27(22)35)21-9-10-30-26(18-21)32-13-11-29-12-14-32/h4-10,17-19,29,35H,3,11-16H2,1-2H3
InChIKeyPMBZYJOANINQPT-UHFFFAOYSA-N
XLogP4.10
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide?
The IUPAC name of N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide (CID 166167468) is N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide?
The canonical SMILES for N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide is CCN(C)CCN(C=O)c1ccc(-c2cccc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide?
The InChIKey is PMBZYJOANINQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-3-31(2)15-16-33(19-34)25-8-7-20(17-24(25)28)22-5-4-6-23(27(22)35)21-9-10-30-26(18-21)32-13-11-29-12-14-32/h4-10,17-19,29,35H,3,11-16H2,1-2H3.
What are the key properties of N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide?
N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide has a molecular weight of 494.04 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide is sourced from PubChem (CID 166167468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).