5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide

C15H14ClN7S — CID 50942857

IUPAC5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C15H14ClN7S/c16-8-6-19-15(11-4-3-10(24-11)13(17)18)21-14(8)20-12-5-9(22-23-12)7-1-2-7/h3-7H,1-2H2,(H3,17,18)(H2,19,20,21,22,23)
InChIKeyYIUQWIYOVDYPHY-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.49
Rot. Bonds5

About 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide

5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide (PubChem CID 50942857) has the molecular formula C15H14ClN7S and a molecular weight of 359.85 g/mol. Its IUPAC name is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide
PubChem CID50942857
Molecular FormulaC15H14ClN7S
Molecular Weight359.85 g/mol
Exact Mass359.07
IUPAC Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C15H14ClN7S/c16-8-6-19-15(11-4-3-10(24-11)13(17)18)21-14(8)20-12-5-9(22-23-12)7-1-2-7/h3-7H,1-2H2,(H3,17,18)(H2,19,20,21,22,23)
InChIKeyYIUQWIYOVDYPHY-UHFFFAOYSA-N
XLogP3.49
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide (CID 50942857) is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide?
The InChIKey is YIUQWIYOVDYPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7S/c16-8-6-19-15(11-4-3-10(24-11)13(17)18)21-14(8)20-12-5-9(22-23-12)7-1-2-7/h3-7H,1-2H2,(H3,17,18)(H2,19,20,21,22,23).
What are the key properties of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide?
5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide has a molecular weight of 359.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 50942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).