[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C29H32N8O — CID 167663998

About [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 167663998) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 167663998
• Molecular Formula: C29H32N8O
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cccc(C(=O)N5CCN(C(C)C)CC5)c4)n3)n2)n1
• InChI: InChI=1S/C29H32N8O/c1-20(2)36-14-16-37(17-15-36)29(38)23-8-5-7-22(18-23)19-27-30-12-10-25(34-27)33-26-11-13-31-28(35-26)24-9-4-6-21(3)32-24/h4-13,18,20H,14-17,19H2,1-3H3,(H,30,31,33,34,35)
• InChIKey: SJFJDNKCWKJXGP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 167663998) is [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cccc(C(=O)N5CCN(C(C)C)CC5)c4)n3)n2)n1.

What is the InChIKey of [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is SJFJDNKCWKJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-20(2)36-14-16-37(17-15-36)29(38)23-8-5-7-22(18-23)19-27-30-12-10-25(34-27)33-26-11-13-31-28(35-26)24-9-4-6-21(3)32-24/h4-13,18,20H,14-17,19H2,1-3H3,(H,30,31,33,34,35).

What are the key properties of [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 508.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 167663998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).