(E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C25H26N6OS — CID 70806492

About (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 70806492) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 70806492
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: Cc1cnn2c(NCc3cccnc3)cc(C3CCCN(C(=O)/C=C/c4cccs4)C3)nc12
• InChI: InChI=1S/C25H26N6OS/c1-18-14-28-31-23(27-16-19-5-2-10-26-15-19)13-22(29-25(18)31)20-6-3-11-30(17-20)24(32)9-8-21-7-4-12-33-21/h2,4-5,7-10,12-15,20,27H,3,6,11,16-17H2,1H3/b9-8+
• InChIKey: KHOLMPKUALUUTJ-CMDGGOBGSA-N
• XLogP: 4.53
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 70806492) is (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cnn2c(NCc3cccnc3)cc(C3CCCN(C(=O)/C=C/c4cccs4)C3)nc12.

What is the InChIKey of (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is KHOLMPKUALUUTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-18-14-28-31-23(27-16-19-5-2-10-26-15-19)13-22(29-25(18)31)20-6-3-11-30(17-20)24(32)9-8-21-7-4-12-33-21/h2,4-5,7-10,12-15,20,27H,3,6,11,16-17H2,1H3/b9-8+.

What are the key properties of (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 458.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 70806492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).