N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H22N6S — CID 56952889

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc(C)c(CNc2cc(CCC#Cc3ccc4ccccc4n3)nc3ccnn23)s1
InChIInChI=1S/C25H22N6S/c1-17-23(32-18(2)28-17)16-26-25-15-21(30-24-13-14-27-31(24)25)9-5-4-8-20-12-11-19-7-3-6-10-22(19)29-20/h3,6-7,10-15,26H,5,9,16H2,1-2H3
InChIKeyKNNKLVFZDJFIOF-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.95
Rot. Bonds5

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 56952889) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID56952889
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc(C)c(CNc2cc(CCC#Cc3ccc4ccccc4n3)nc3ccnn23)s1
InChIInChI=1S/C25H22N6S/c1-17-23(32-18(2)28-17)16-26-25-15-21(30-24-13-14-27-31(24)25)9-5-4-8-20-12-11-19-7-3-6-10-22(19)29-20/h3,6-7,10-15,26H,5,9,16H2,1-2H3
InChIKeyKNNKLVFZDJFIOF-UHFFFAOYSA-N
XLogP4.95
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
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 N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 56952889) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc(C)c(CNc2cc(CCC#Cc3ccc4ccccc4n3)nc3ccnn23)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KNNKLVFZDJFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-17-23(32-18(2)28-17)16-26-25-15-21(30-24-13-14-27-31(24)25)9-5-4-8-20-12-11-19-7-3-6-10-22(19)29-20/h3,6-7,10-15,26H,5,9,16H2,1-2H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 438.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 56952889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).