2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C25H30N10OS2 — CID 58263874

About 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263874) has the molecular formula C25H30N10OS2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 58263874
• Molecular Formula: C25H30N10OS2
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.20
• IUPAC Name: 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C=C(Cn1cccn1)C(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1
• InChI: InChI=1S/C25H30N10OS2/c1-18(17-35-7-3-6-28-35)23(36)34-8-4-19(5-9-34)37-25-30-21(29-24-27-16-20(15-26)38-24)14-22(31-25)33-12-10-32(2)11-13-33/h3,6-7,14,16,19H,1,4-5,8-13,17H2,2H3,(H,27,29,30,31)
• InChIKey: BIRJCZSBFXHWFZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 119.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263874) is 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=C(Cn1cccn1)C(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.

What is the InChIKey of 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is BIRJCZSBFXHWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10OS2/c1-18(17-35-7-3-6-28-35)23(36)34-8-4-19(5-9-34)37-25-30-21(29-24-27-16-20(15-26)38-24)14-22(31-25)33-12-10-32(2)11-13-33/h3,6-7,14,16,19H,1,4-5,8-13,17H2,2H3,(H,27,29,30,31).

What are the key properties of 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 550.72 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).