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

C15H16ClN7S — CID 88974046

IUPAC2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide
SMILES[H]/N=C(\N)C1=CCC(c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)S1
InChIInChI=1S/C15H16ClN7S/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/h3,5-7,11H,1-2,4H2,(H3,17,18)(H2,19,20,21,22,23)
InChIKeyWNLOOGFXLDHKBO-UHFFFAOYSA-N
MW361.86 g/mol
LogP3.47
Rot. Bonds5

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

2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide (PubChem CID 88974046) has the molecular formula C15H16ClN7S and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide.

Molecular Properties

Compound Name2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide
PubChem CID88974046
Molecular FormulaC15H16ClN7S
Molecular Weight361.86 g/mol
Exact Mass361.09
IUPAC Name2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide
SMILES[H]/N=C(\N)C1=CCC(c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)S1
InChIInChI=1S/C15H16ClN7S/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/h3,5-7,11H,1-2,4H2,(H3,17,18)(H2,19,20,21,22,23)
InChIKeyWNLOOGFXLDHKBO-UHFFFAOYSA-N
XLogP3.47
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.47
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 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide?
The IUPAC name of 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide (CID 88974046) is 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide.
What is the SMILES notation for 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide?
The canonical SMILES for 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide is [H]/N=C(\N)C1=CCC(c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)S1.
What is the InChIKey of 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide?
The InChIKey is WNLOOGFXLDHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7S/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/h3,5-7,11H,1-2,4H2,(H3,17,18)(H2,19,20,21,22,23).
What are the key properties of 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide?
2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide has a molecular weight of 361.86 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,3-dihydrothiophene-5-carboximidamide is sourced from PubChem (CID 88974046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).