2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C28H33N9 — CID 166035741

IUPAC2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C)c(CN5CC(C)NC(C)C5)c4)n3)n2)n1
InChIInChI=1S/C28H33N9/c1-18-8-9-23(14-22(18)17-37-15-20(3)31-21(4)16-37)33-28-30-13-11-26(36-28)34-25-10-12-29-27(35-25)24-7-5-6-19(2)32-24/h5-14,20-21,31H,15-17H2,1-4H3,(H2,29,30,33,34,35,36)
InChIKeyTVZMSOKNVQOPGH-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.61
Rot. Bonds7

About 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035741) has the molecular formula C28H33N9 and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID166035741
Molecular FormulaC28H33N9
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C)c(CN5CC(C)NC(C)C5)c4)n3)n2)n1
InChIInChI=1S/C28H33N9/c1-18-8-9-23(14-22(18)17-37-15-20(3)31-21(4)16-37)33-28-30-13-11-26(36-28)34-25-10-12-29-27(35-25)24-7-5-6-19(2)32-24/h5-14,20-21,31H,15-17H2,1-4H3,(H2,29,30,33,34,35,36)
InChIKeyTVZMSOKNVQOPGH-UHFFFAOYSA-N
XLogP4.61
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035857
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
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
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-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
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
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
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-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
CID 166035922

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035741) is 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C)c(CN5CC(C)NC(C)C5)c4)n3)n2)n1.
What is the InChIKey of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is TVZMSOKNVQOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9/c1-18-8-9-23(14-22(18)17-37-15-20(3)31-21(4)16-37)33-28-30-13-11-26(36-28)34-25-10-12-29-27(35-25)24-7-5-6-19(2)32-24/h5-14,20-21,31H,15-17H2,1-4H3,(H2,29,30,33,34,35,36).
What are the key properties of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 495.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).