[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

C18H23ClN2O — CID 175857987

IUPAC[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCC1(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)CC1
InChIInChI=1S/C18H23ClN2O/c1-18(8-9-18)7-6-14-11-20-17(19)10-16(14)21-15-4-2-13(12-22)3-5-15/h10-11,13,15,22H,2-5,8-9,12H2,1H3,(H,20,21)
InChIKeyQLGBMJXFQRNBID-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.85
Rot. Bonds3

About [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 175857987) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID175857987
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCC1(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)CC1
InChIInChI=1S/C18H23ClN2O/c1-18(8-9-18)7-6-14-11-20-17(19)10-16(14)21-15-4-2-13(12-22)3-5-15/h10-11,13,15,22H,2-5,8-9,12H2,1H3,(H,20,21)
InChIKeyQLGBMJXFQRNBID-UHFFFAOYSA-N
XLogP3.85
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 175857987) is [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is CC1(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)CC1.
What is the InChIKey of [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is QLGBMJXFQRNBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-18(8-9-18)7-6-14-11-20-17(19)10-16(14)21-15-4-2-13(12-22)3-5-15/h10-11,13,15,22H,2-5,8-9,12H2,1H3,(H,20,21).
What are the key properties of [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 318.85 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 175857987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).