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

C28H31N9O — CID 166035746

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

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166035746) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]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]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 166035746
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4cccc(C(=O)N5CCN(C(C)C)CC5)c4)n3)n2)n1
• InChI: InChI=1S/C28H31N9O/c1-19(2)36-14-16-37(17-15-36)27(38)21-7-5-8-22(18-21)32-28-30-13-11-25(35-28)33-24-10-12-29-26(34-24)23-9-4-6-20(3)31-23/h4-13,18-19H,14-17H2,1-3H3,(H2,29,30,32,33,34,35)
• InChIKey: QHCOEBGASHEVLB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]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]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166035746) is [3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]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]amino]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]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cccc(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]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is QHCOEBGASHEVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-19(2)36-14-16-37(17-15-36)27(38)21-7-5-8-22(18-21)32-28-30-13-11-25(35-28)33-24-10-12-29-26(34-24)23-9-4-6-20(3)31-23/h4-13,18-19H,14-17H2,1-3H3,(H2,29,30,32,33,34,35).

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

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 509.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166035746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).