2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile

C23H32N8OS — CID 132767790

About 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile

2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile (PubChem CID 132767790) has the molecular formula C23H32N8OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile
• PubChem CID: 132767790
• Molecular Formula: C23H32N8OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.24
• IUPAC Name: 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile
• SMILES: Cc1cc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)nc(C2CCCN(CC#N)C2)n1
• InChI: InChI=1S/C23H32N8OS/c1-16(2)30-9-11-31(12-10-30)22(32)19-15-33-23(26-19)28-20-13-17(3)25-21(27-20)18-5-4-7-29(14-18)8-6-24/h13,15-16,18H,4-5,7-12,14H2,1-3H3,(H,25,26,27,28)
• InChIKey: YXEMXKUMPDXNPO-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 101.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile (CID 132767790) is 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile is Cc1cc(Nc2nc(C(=O)N3CCN(C(C)C)CC3)cs2)nc(C2CCCN(CC#N)C2)n1.

What is the InChIKey of 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile?

The InChIKey is YXEMXKUMPDXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8OS/c1-16(2)30-9-11-31(12-10-30)22(32)19-15-33-23(26-19)28-20-13-17(3)25-21(27-20)18-5-4-7-29(14-18)8-6-24/h13,15-16,18H,4-5,7-12,14H2,1-3H3,(H,25,26,27,28).

What are the key properties of 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile?

2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile has a molecular weight of 468.63 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-methyl-6-[[4-(4-propan-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 132767790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).