[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C26H33ClN4O — CID 167426749

IUPAC[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCN1CCN(Cc2ccc(C#Cc3cnc(Cl)cc3N3CCC(C)(CO)CC3)cc2)CC1
InChIInChI=1S/C26H33ClN4O/c1-26(20-32)9-11-31(12-10-26)24-17-25(27)28-18-23(24)8-7-21-3-5-22(6-4-21)19-30-15-13-29(2)14-16-30/h3-6,17-18,32H,9-16,19-20H2,1-2H3
InChIKeyNRWOFIJMPHQMJU-UHFFFAOYSA-N
MW453.03 g/mol
LogP3.48
Rot. Bonds4

About [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426749) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167426749
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC Name[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCN1CCN(Cc2ccc(C#Cc3cnc(Cl)cc3N3CCC(C)(CO)CC3)cc2)CC1
InChIInChI=1S/C26H33ClN4O/c1-26(20-32)9-11-31(12-10-26)24-17-25(27)28-18-23(24)8-7-21-3-5-22(6-4-21)19-30-15-13-29(2)14-16-30/h3-6,17-18,32H,9-16,19-20H2,1-2H3
InChIKeyNRWOFIJMPHQMJU-UHFFFAOYSA-N
XLogP3.48
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426749) is [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CN1CCN(Cc2ccc(C#Cc3cnc(Cl)cc3N3CCC(C)(CO)CC3)cc2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is NRWOFIJMPHQMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-26(20-32)9-11-31(12-10-26)24-17-25(27)28-18-23(24)8-7-21-3-5-22(6-4-21)19-30-15-13-29(2)14-16-30/h3-6,17-18,32H,9-16,19-20H2,1-2H3.
What are the key properties of [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 453.03 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).