4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C17H16ClN7OS — CID 177376508

IUPAC4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1Cl)c1nccs1
InChIInChI=1S/C17H16ClN7OS/c1-17(26,15-20-5-8-27-15)4-3-11-9-13-24(6-2-7-25(13)23-11)14-12(18)10-21-16(19)22-14/h5,8-10,26H,2,6-7H2,1H3,(H2,19,21,22)
InChIKeyVZYYPMQETGKOIJ-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.17
Rot. Bonds2

About 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 177376508) has the molecular formula C17H16ClN7OS and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID177376508
Molecular FormulaC17H16ClN7OS
Molecular Weight401.88 g/mol
Exact Mass401.08
IUPAC Name4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1Cl)c1nccs1
InChIInChI=1S/C17H16ClN7OS/c1-17(26,15-20-5-8-27-15)4-3-11-9-13-24(6-2-7-25(13)23-11)14-12(18)10-21-16(19)22-14/h5,8-10,26H,2,6-7H2,1H3,(H2,19,21,22)
InChIKeyVZYYPMQETGKOIJ-UHFFFAOYSA-N
XLogP2.17
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 177376508) is 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1Cl)c1nccs1.
What is the InChIKey of 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is VZYYPMQETGKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7OS/c1-17(26,15-20-5-8-27-15)4-3-11-9-13-24(6-2-7-25(13)23-11)14-12(18)10-21-16(19)22-14/h5,8-10,26H,2,6-7H2,1H3,(H2,19,21,22).
What are the key properties of 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 401.88 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-5-chloropyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 177376508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).