1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone

C26H27N9O — CID 166036018

IUPAC1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(CNc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1
InChIInChI=1S/C26H27N9O/c1-17-4-3-5-22(30-17)25-27-12-10-23(33-25)32-24-11-13-28-26(34-24)31-21-8-6-20(7-9-21)29-14-19-15-35(16-19)18(2)36/h3-13,19,29H,14-16H2,1-2H3,(H2,27,28,31,32,33,34)
InChIKeyMMQSMTWGTJHMCR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.01
Rot. Bonds8

About 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone

1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone (PubChem CID 166036018) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
PubChem CID166036018
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(CNc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1
InChIInChI=1S/C26H27N9O/c1-17-4-3-5-22(30-17)25-27-12-10-23(33-25)32-24-11-13-28-26(34-24)31-21-8-6-20(7-9-21)29-14-19-15-35(16-19)18(2)36/h3-13,19,29H,14-16H2,1-2H3,(H2,27,28,31,32,33,34)
InChIKeyMMQSMTWGTJHMCR-UHFFFAOYSA-N
XLogP4.01
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

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-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
CID 166035624
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035773
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate
CID 166783725
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
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-[[(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-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035714

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone (CID 166036018) is 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone is CC(=O)N1CC(CNc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1.
What is the InChIKey of 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone?
The InChIKey is MMQSMTWGTJHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-17-4-3-5-22(30-17)25-27-12-10-23(33-25)32-24-11-13-28-26(34-24)31-21-8-6-20(7-9-21)29-14-19-15-35(16-19)18(2)36/h3-13,19,29H,14-16H2,1-2H3,(H2,27,28,31,32,33,34).
What are the key properties of 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone?
1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone has a molecular weight of 481.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166036018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).