methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate

C27H29N9O2 — CID 166035589

IUPACmethyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CNCCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1
InChIInChI=1S/C27H29N9O2/c1-18-4-3-5-22(31-18)26-29-12-10-23(34-26)33-24-11-13-30-27(35-24)32-19-6-8-20(9-7-19)36-15-14-28-17-21(36)16-25(37)38-2/h3-13,21,28H,14-17H2,1-2H3,(H2,29,30,32,33,34,35)
InChIKeyHFVYRRLYNILZNT-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.47
Rot. Bonds8

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

methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate (PubChem CID 166035589) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
PubChem CID166035589
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Namemethyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CNCCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1
InChIInChI=1S/C27H29N9O2/c1-18-4-3-5-22(31-18)26-29-12-10-23(34-26)33-24-11-13-30-27(35-24)32-19-6-8-20(9-7-19)36-15-14-28-17-21(36)16-25(37)38-2/h3-13,21,28H,14-17H2,1-2H3,(H2,29,30,32,33,34,35)
InChIKeyHFVYRRLYNILZNT-UHFFFAOYSA-N
XLogP3.47
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
CID 166783733
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035574
azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
CID 166035551
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
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
CID 166035893
piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 166035833
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-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate (CID 166035589) is methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate is COC(=O)CC1CNCCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1.
What is the InChIKey of methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?
The InChIKey is HFVYRRLYNILZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-18-4-3-5-22(31-18)26-29-12-10-23(34-26)33-24-11-13-30-27(35-24)32-19-6-8-20(9-7-19)36-15-14-28-17-21(36)16-25(37)38-2/h3-13,21,28H,14-17H2,1-2H3,(H2,29,30,32,33,34,35).
What are the key properties of methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?
methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate has a molecular weight of 511.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate is sourced from PubChem (CID 166035589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).