methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate

C28H31N9O2 — CID 166783725

IUPACmethyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CCN1C
InChIInChI=1S/C28H31N9O2/c1-19-5-4-6-22(31-19)26-29-13-11-24(34-26)33-25-12-14-30-28(35-25)32-21-9-7-20(8-10-21)17-37-16-15-36(2)23(18-37)27(38)39-3/h4-14,23H,15-18H2,1-3H3,(H2,29,30,32,33,34,35)
InChIKeyQPOPNXYQUQRUQC-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.41
Rot. Bonds8

About methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate

methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate (PubChem CID 166783725) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate
PubChem CID166783725
Molecular FormulaC28H31N9O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Namemethyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CCN1C
InChIInChI=1S/C28H31N9O2/c1-19-5-4-6-22(31-19)26-29-13-11-24(34-26)33-25-12-14-30-28(35-25)32-21-9-7-20(8-10-21)17-37-16-15-36(2)23(18-37)27(38)39-3/h4-14,23H,15-18H2,1-3H3,(H2,29,30,32,33,34,35)
InChIKeyQPOPNXYQUQRUQC-UHFFFAOYSA-N
XLogP3.41
TPSA121.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate
CID 166783722
[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-[[(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-[[(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
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
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
CID 166035893
2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166036108
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
[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

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate?
The IUPAC name of 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) is methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate is COC(=O)C1CN(Cc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CCN1C.
What is the InChIKey of methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate?
The InChIKey is QPOPNXYQUQRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-19-5-4-6-22(31-19)26-29-13-11-24(34-26)33-25-12-14-30-28(35-25)32-21-9-7-20(8-10-21)17-37-16-15-36(2)23(18-37)27(38)39-3/h4-14,23H,15-18H2,1-3H3,(H2,29,30,32,33,34,35).
What are the key properties of methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate?
methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 166783725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).