1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol

C26H28N4O2S — CID 166900648

IUPAC1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnc(C3CCC(N)CC3)s2)cc1OCc1cccc(C#CC2(O)CC2)c1
InChIInChI=1S/C26H28N4O2S/c27-21-6-4-19(5-7-21)25-30-15-23(33-25)20-13-22(24(28)29-14-20)32-16-18-3-1-2-17(12-18)8-9-26(31)10-11-26/h1-3,12-15,19,21,31H,4-7,10-11,16,27H2,(H2,28,29)
InChIKeyHTILOLGMZRNHRN-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.23
Rot. Bonds5

About 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol

1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol (PubChem CID 166900648) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
PubChem CID166900648
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnc(C3CCC(N)CC3)s2)cc1OCc1cccc(C#CC2(O)CC2)c1
InChIInChI=1S/C26H28N4O2S/c27-21-6-4-19(5-7-21)25-30-15-23(33-25)20-13-22(24(28)29-14-20)32-16-18-3-1-2-17(12-18)8-9-26(31)10-11-26/h1-3,12-15,19,21,31H,4-7,10-11,16,27H2,(H2,28,29)
InChIKeyHTILOLGMZRNHRN-UHFFFAOYSA-N
XLogP4.23
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 170445275
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
CID 158487752
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
CID 162020196
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
CID 166728427
5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 170056665
5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine
CID 158487748
4-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346
iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane
CID 166728305
4-[3-[[2-amino-5-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445248
4-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 158631444
3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
CID 159768744

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol (CID 166900648) is 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol is Nc1ncc(-c2cnc(C3CCC(N)CC3)s2)cc1OCc1cccc(C#CC2(O)CC2)c1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is HTILOLGMZRNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c27-21-6-4-19(5-7-21)25-30-15-23(33-25)20-13-22(24(28)29-14-20)32-16-18-3-1-2-17(12-18)8-9-26(31)10-11-26/h1-3,12-15,19,21,31H,4-7,10-11,16,27H2,(H2,28,29).
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 460.60 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 166900648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).