methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride

C18H16ClN5O2S — CID 86651549

About methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride

methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride (PubChem CID 86651549) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride
• PubChem CID: 86651549
• Molecular Formula: C18H16ClN5O2S
• Molecular Weight: 401.88 g/mol
• Exact Mass: 401.07
• IUPAC Name: methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride
• SMILES: C#Cc1cnc(-c2ccc(C(=O)OC)s2)nc1Nc1cc(C2CC2)[nH]n1.Cl
• InChI: InChI=1S/C18H15N5O2S.ClH/c1-3-10-9-19-17(13-6-7-14(26-13)18(24)25-2)21-16(10)20-15-8-12(22-23-15)11-4-5-11;/h1,6-9,11H,4-5H2,2H3,(H2,19,20,21,22,23);1H
• InChIKey: KDPGUNNMHLRFRJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.88
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride?

The IUPAC name of methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride (CID 86651549) is methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride is C#Cc1cnc(-c2ccc(C(=O)OC)s2)nc1Nc1cc(C2CC2)[nH]n1.Cl.

What is the InChIKey of methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride?

The InChIKey is KDPGUNNMHLRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S.ClH/c1-3-10-9-19-17(13-6-7-14(26-13)18(24)25-2)21-16(10)20-15-8-12(22-23-15)11-4-5-11;/h1,6-9,11H,4-5H2,2H3,(H2,19,20,21,22,23);1H.

What are the key properties of methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride?

methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride has a molecular weight of 401.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 86651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).