4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C20H15N5OS — CID 155340198

IUPAC4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cccc(-c2cnc3ncnc(N)c3c2)c1)c1nccs1
InChIInChI=1S/C20H15N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-2-4-14(9-13)15-10-16-17(21)24-12-25-18(16)23-11-15/h2-4,7-12,26H,1H3,(H2,21,23,24,25)
InChIKeyBIZMOPSESROQJU-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.99
Rot. Bonds2

About 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 155340198) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID155340198
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cccc(-c2cnc3ncnc(N)c3c2)c1)c1nccs1
InChIInChI=1S/C20H15N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-2-4-14(9-13)15-10-16-17(21)24-12-25-18(16)23-11-15/h2-4,7-12,26H,1H3,(H2,21,23,24,25)
InChIKeyBIZMOPSESROQJU-UHFFFAOYSA-N
XLogP2.99
TPSA97.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 155340198) is 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CC(O)(C#Cc1cccc(-c2cnc3ncnc(N)c3c2)c1)c1nccs1.
What is the InChIKey of 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is BIZMOPSESROQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-2-4-14(9-13)15-10-16-17(21)24-12-25-18(16)23-11-15/h2-4,7-12,26H,1H3,(H2,21,23,24,25).
What are the key properties of 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 373.44 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 155340198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).