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

C28H32N8 — CID 167653197

IUPAC2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5C[C@@H](C)NC[C@H]5C)cc4)n3)n2)n1
InChIInChI=1S/C28H32N8/c1-19-5-4-6-24(32-19)28-30-14-12-26(35-28)33-25-11-13-29-27(34-25)15-22-7-9-23(10-8-22)18-36-17-20(2)31-16-21(36)3/h4-14,20-21,31H,15-18H2,1-3H3,(H,29,30,33,34,35)/t20-,21-/m1/s1
InChIKeyQWLNKAWDRNCUIM-NHCUHLMSSA-N
MW480.62 g/mol
LogP4.15
Rot. Bonds7

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

2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167653197) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167653197
Molecular FormulaC28H32N8
Molecular Weight480.62 g/mol
Exact Mass480.27
IUPAC Name2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5C[C@@H](C)NC[C@H]5C)cc4)n3)n2)n1
InChIInChI=1S/C28H32N8/c1-19-5-4-6-24(32-19)28-30-14-12-26(35-28)33-25-11-13-29-27(34-25)15-22-7-9-23(10-8-22)18-36-17-20(2)31-16-21(36)3/h4-14,20-21,31H,15-18H2,1-3H3,(H,29,30,33,34,35)/t20-,21-/m1/s1
InChIKeyQWLNKAWDRNCUIM-NHCUHLMSSA-N
XLogP4.15
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167653197) is 2-[[4-[[(2R,5R)-2,5-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-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5C[C@@H](C)NC[C@H]5C)cc4)n3)n2)n1.
What is the InChIKey of 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is QWLNKAWDRNCUIM-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H32N8/c1-19-5-4-6-24(32-19)28-30-14-12-26(35-28)33-25-11-13-29-27(34-25)15-22-7-9-23(10-8-22)18-36-17-20(2)31-16-21(36)3/h4-14,20-21,31H,15-18H2,1-3H3,(H,29,30,33,34,35)/t20-,21-/m1/s1.
What are the key properties of 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 480.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).