N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

C30H31N9 — CID 56643500

IUPACN-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-n2cc(-c3ccc(CN4CCN(C)CC4)cc3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H31N9/c1-22-5-10-26(18-28(22)34-30-32-13-11-27(33-30)25-4-3-12-31-19-25)39-21-29(35-36-39)24-8-6-23(7-9-24)20-38-16-14-37(2)15-17-38/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,32,33,34)
InChIKeyHUUXFODVIYBEJN-UHFFFAOYSA-N
MW517.64 g/mol
LogP4.59
Rot. Bonds7

About N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 56643500) has the molecular formula C30H31N9 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID56643500
Molecular FormulaC30H31N9
Molecular Weight517.64 g/mol
Exact Mass517.27
IUPAC NameN-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-n2cc(-c3ccc(CN4CCN(C)CC4)cc3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H31N9/c1-22-5-10-26(18-28(22)34-30-32-13-11-27(33-30)25-4-3-12-31-19-25)39-21-29(35-36-39)24-8-6-23(7-9-24)20-38-16-14-37(2)15-17-38/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,32,33,34)
InChIKeyHUUXFODVIYBEJN-UHFFFAOYSA-N
XLogP4.59
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[4-(4-methoxyphenyl)triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 102443864
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium
CID 123180980
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide
CID 138467365
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 154631484
[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium
CID 174413390
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127040560
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 56643500) is N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-n2cc(-c3ccc(CN4CCN(C)CC4)cc3)nn2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is HUUXFODVIYBEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9/c1-22-5-10-26(18-28(22)34-30-32-13-11-27(33-30)25-4-3-12-31-19-25)39-21-29(35-36-39)24-8-6-23(7-9-24)20-38-16-14-37(2)15-17-38/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,32,33,34).
What are the key properties of N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 517.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 56643500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).