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

C28H27N9O — CID 167612548

IUPAC2-[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
SMILESCc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCNC5)cc4)n3)c3cccn3n2)n1
InChIInChI=1S/C28H27N9O/c1-18-4-2-5-22(31-18)26-35-27(23-6-3-15-37(23)36-26)33-25-12-14-30-28(34-25)32-21-9-7-19(8-10-21)16-24(38)20-11-13-29-17-20/h2-10,12,14-15,20,29H,11,13,16-17H2,1H3,(H2,30,32,33,34,35,36)
InChIKeyLGOMUGXYYNFTIF-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.10
Rot. Bonds8

About 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

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 (PubChem CID 167612548) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167612548
Molecular FormulaC28H27N9O
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name2-[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
SMILESCc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCNC5)cc4)n3)c3cccn3n2)n1
InChIInChI=1S/C28H27N9O/c1-18-4-2-5-22(31-18)26-35-27(23-6-3-15-37(23)36-26)33-25-12-14-30-28(34-25)32-21-9-7-19(8-10-21)16-24(38)20-11-13-29-17-20/h2-10,12,14-15,20,29H,11,13,16-17H2,1H3,(H2,30,32,33,34,35,36)
InChIKeyLGOMUGXYYNFTIF-UHFFFAOYSA-N
XLogP4.10
TPSA122.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-piperidin-3-ylethanone
CID 167562451
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
CID 166035893
[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
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
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
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
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-[[(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
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
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCNC5)cc4)n3)c3cccn3n2)n1.
What is the InChIKey of 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?
The InChIKey is LGOMUGXYYNFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O/c1-18-4-2-5-22(31-18)26-35-27(23-6-3-15-37(23)36-26)33-25-12-14-30-28(34-25)32-21-9-7-19(8-10-21)16-24(38)20-11-13-29-17-20/h2-10,12,14-15,20,29H,11,13,16-17H2,1H3,(H2,30,32,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 505.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167612548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).