2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C27H31N9 — CID 166035763

IUPAC2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5[C@@H](C)CNC[C@@H]5C)cc4)n3)n2)n1
InChIInChI=1S/C27H31N9/c1-18-5-4-6-23(31-18)26-29-13-11-24(34-26)33-25-12-14-30-27(35-25)32-22-9-7-21(8-10-22)17-36-19(2)15-28-16-20(36)3/h4-14,19-20,28H,15-17H2,1-3H3,(H2,29,30,32,33,34,35)/t19-,20-/m0/s1
InChIKeyIEYLWNIPHKREOZ-PMACEKPBSA-N
MW481.61 g/mol
LogP4.31
Rot. Bonds7

About 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035763) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID166035763
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5[C@@H](C)CNC[C@@H]5C)cc4)n3)n2)n1
InChIInChI=1S/C27H31N9/c1-18-5-4-6-23(31-18)26-29-13-11-24(34-26)33-25-12-14-30-27(35-25)32-22-9-7-21(8-10-22)17-36-19(2)15-28-16-20(36)3/h4-14,19-20,28H,15-17H2,1-3H3,(H2,29,30,32,33,34,35)/t19-,20-/m0/s1
InChIKeyIEYLWNIPHKREOZ-PMACEKPBSA-N
XLogP4.31
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[[4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
CID 167589955
2-N-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035937
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035714
2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035890
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 166035542
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035574
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035763) is 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5[C@@H](C)CNC[C@@H]5C)cc4)n3)n2)n1.
What is the InChIKey of 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is IEYLWNIPHKREOZ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H31N9/c1-18-5-4-6-23(31-18)26-29-13-11-24(34-26)33-25-12-14-30-27(35-25)32-22-9-7-21(8-10-22)17-36-19(2)15-28-16-20(36)3/h4-14,19-20,28H,15-17H2,1-3H3,(H2,29,30,32,33,34,35)/t19-,20-/m0/s1.
What are the key properties of 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 481.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).