1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol

C19H19N5O2S — CID 58169183

About 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol (PubChem CID 58169183) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol
• PubChem CID: 58169183
• Molecular Formula: C19H19N5O2S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.13
• IUPAC Name: 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol
• SMILES: C#Cc1cnc(-c2ccc(C(O)CCO)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C19H19N5O2S/c1-2-11-10-20-19(16-6-5-15(27-16)14(26)7-8-25)22-18(11)21-17-9-13(23-24-17)12-3-4-12/h1,5-6,9-10,12,14,25-26H,3-4,7-8H2,(H2,20,21,22,23,24)
• InChIKey: CPIVFUSHYYKWTR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
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 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol?

The IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol (CID 58169183) is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol.

What is the SMILES notation for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol?

The canonical SMILES for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol is C#Cc1cnc(-c2ccc(C(O)CCO)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol?

The InChIKey is CPIVFUSHYYKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-2-11-10-20-19(16-6-5-15(27-16)14(26)7-8-25)22-18(11)21-17-9-13(23-24-17)12-3-4-12/h1,5-6,9-10,12,14,25-26H,3-4,7-8H2,(H2,20,21,22,23,24).

What are the key properties of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol?

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol has a molecular weight of 381.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol is sourced from PubChem (CID 58169183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).