4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

C19H25ClN2O2 — CID 167427299

IUPAC4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESC[C@H]1OCC[C@@H]1C#Cc1cnc(Cl)cc1NCC1CCC(O)CC1
InChIInChI=1S/C19H25ClN2O2/c1-13-15(8-9-24-13)4-5-16-12-22-19(20)10-18(16)21-11-14-2-6-17(23)7-3-14/h10,12-15,17,23H,2-3,6-9,11H2,1H3,(H,21,22)/t13-,14?,15+,17?/m1/s1
InChIKeyPGSTZKBWHZAGHW-GJEMEMOUSA-N
MW348.87 g/mol
LogP3.47
Rot. Bonds3

About 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (PubChem CID 167427299) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
PubChem CID167427299
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESC[C@H]1OCC[C@@H]1C#Cc1cnc(Cl)cc1NCC1CCC(O)CC1
InChIInChI=1S/C19H25ClN2O2/c1-13-15(8-9-24-13)4-5-16-12-22-19(20)10-18(16)21-11-14-2-6-17(23)7-3-14/h10,12-15,17,23H,2-3,6-9,11H2,1H3,(H,21,22)/t13-,14?,15+,17?/m1/s1
InChIKeyPGSTZKBWHZAGHW-GJEMEMOUSA-N
XLogP3.47
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (CID 167427299) is 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is C[C@H]1OCC[C@@H]1C#Cc1cnc(Cl)cc1NCC1CCC(O)CC1.
What is the InChIKey of 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is PGSTZKBWHZAGHW-GJEMEMOUSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-13-15(8-9-24-13)4-5-16-12-22-19(20)10-18(16)21-11-14-2-6-17(23)7-3-14/h10,12-15,17,23H,2-3,6-9,11H2,1H3,(H,21,22)/t13-,14?,15+,17?/m1/s1.
What are the key properties of 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 348.87 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-[2-[(2R,3R)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 167427299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).