2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C26H28N8 — CID 167569287

IUPAC2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(N5CCN(C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C26H28N8/c1-19-4-3-5-22(29-19)26-28-13-11-24(32-26)30-23-10-12-27-25(31-23)18-20-6-8-21(9-7-20)34-16-14-33(2)15-17-34/h3-13H,14-18H2,1-2H3,(H,27,28,30,31,32)
InChIKeyFROVSZSVMMFSOV-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.72
Rot. Bonds6

About 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167569287) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167569287
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(N5CCN(C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C26H28N8/c1-19-4-3-5-22(29-19)26-28-13-11-24(32-26)30-23-10-12-27-25(31-23)18-20-6-8-21(9-7-20)34-16-14-33(2)15-17-34/h3-13H,14-18H2,1-2H3,(H,27,28,30,31,32)
InChIKeyFROVSZSVMMFSOV-UHFFFAOYSA-N
XLogP3.72
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide
CID 167564889
2-[[4-(aminomethyl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
CID 167629644
(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 167562070
2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
CID 167532353
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]methanol
CID 167559480
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-[[4-(2-methoxyethoxy)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
CID 167666790
2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol
CID 167544514
2-(6-methyl-2-pyridinyl)-4-[[2-[(4-piperazin-1-ylphenyl)methyl]pyrimidin-4-yl]methyl]pyrimidine
CID 167701142
2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
CID 167557877
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
N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine
CID 167648816

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167569287) is 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(N5CCN(C)CC5)cc4)n3)n2)n1.
What is the InChIKey of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is FROVSZSVMMFSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-19-4-3-5-22(29-19)26-28-13-11-24(32-26)30-23-10-12-27-25(31-23)18-20-6-8-21(9-7-20)34-16-14-33(2)15-17-34/h3-13H,14-18H2,1-2H3,(H,27,28,30,31,32).
What are the key properties of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 452.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167569287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).