2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C28H31ClN8 — CID 167665754

About 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167665754) has the molecular formula C28H31ClN8 and a molecular weight of 515.07 g/mol. Its IUPAC name is 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
• PubChem CID: 167665754
• Molecular Formula: C28H31ClN8
• Molecular Weight: 515.07 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(Cl)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)n3)n2)n1
• InChI: InChI=1S/C28H31ClN8/c1-18-5-4-6-24(33-18)28-31-12-10-26(36-28)34-25-9-11-30-27(35-25)14-21-7-8-23(29)22(13-21)17-37-15-19(2)32-20(3)16-37/h4-13,19-20,32H,14-17H2,1-3H3,(H,30,31,34,35,36)/t19-,20+
• InChIKey: SPRVTANJIMODNR-BGYRXZFFSA-N
• XLogP: 4.81
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.07
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167665754) is 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(Cl)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)n3)n2)n1.

What is the InChIKey of 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The InChIKey is SPRVTANJIMODNR-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H31ClN8/c1-18-5-4-6-24(33-18)28-31-12-10-26(36-28)34-25-9-11-30-27(35-25)14-21-7-8-23(29)22(13-21)17-37-15-19(2)32-20(3)16-37/h4-13,19-20,32H,14-17H2,1-3H3,(H,30,31,34,35,36)/t19-,20+.

What are the key properties of 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 515.07 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167665754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).