[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate

C26H26N8O2 — CID 166035893

IUPAC[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CCNC5)cc4)n3)n2)n1
InChIInChI=1S/C26H26N8O2/c1-17-3-2-4-21(30-17)24-28-13-10-22(33-24)32-23-11-14-29-26(34-23)31-20-7-5-18(6-8-20)16-36-25(35)19-9-12-27-15-19/h2-8,10-11,13-14,19,27H,9,12,15-16H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyGOYBKRKRWFUXRD-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.78
Rot. Bonds8

About [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate

[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate (PubChem CID 166035893) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
PubChem CID166035893
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CCNC5)cc4)n3)n2)n1
InChIInChI=1S/C26H26N8O2/c1-17-3-2-4-21(30-17)24-28-13-10-22(33-24)32-23-11-14-29-26(34-23)31-20-7-5-18(6-8-20)16-36-25(35)19-9-12-27-15-19/h2-8,10-11,13-14,19,27H,9,12,15-16H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyGOYBKRKRWFUXRD-UHFFFAOYSA-N
XLogP3.78
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[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-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide
CID 167648390
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-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 166036009
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-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-pyrrolidin-3-ylethanone
CID 167612548
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
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-(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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate (CID 166035893) is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The canonical SMILES for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CCNC5)cc4)n3)n2)n1.
What is the InChIKey of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The InChIKey is GOYBKRKRWFUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-17-3-2-4-21(30-17)24-28-13-10-22(33-24)32-23-11-14-29-26(34-23)31-20-7-5-18(6-8-20)16-36-25(35)19-9-12-27-15-19/h2-8,10-11,13-14,19,27H,9,12,15-16H2,1H3,(H2,28,29,31,32,33,34).
What are the key properties of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate has a molecular weight of 482.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 166035893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).