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

C29H29N9O — CID 167562451

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-piperidin-3-ylethanone
SMILESCc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCCNC5)cc4)n3)c3cccn3n2)n1
InChIInChI=1S/C29H29N9O/c1-19-5-2-7-23(32-19)27-36-28(24-8-4-16-38(24)37-27)34-26-13-15-31-29(35-26)33-22-11-9-20(10-12-22)17-25(39)21-6-3-14-30-18-21/h2,4-5,7-13,15-16,21,30H,3,6,14,17-18H2,1H3,(H2,31,33,34,35,36,37)
InChIKeyDVMQTFYGFLWZJZ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.49
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-piperidin-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-piperidin-3-ylethanone (PubChem CID 167562451) has the molecular formula C29H29N9O and a molecular weight of 519.61 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-piperidin-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-piperidin-3-ylethanone
PubChem CID167562451
Molecular FormulaC29H29N9O
Molecular Weight519.61 g/mol
Exact Mass519.25
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-piperidin-3-ylethanone
SMILESCc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCCNC5)cc4)n3)c3cccn3n2)n1
InChIInChI=1S/C29H29N9O/c1-19-5-2-7-23(32-19)27-36-28(24-8-4-16-38(24)37-27)34-26-13-15-31-29(35-26)33-22-11-9-20(10-12-22)17-25(39)21-6-3-14-30-18-21/h2,4-5,7-13,15-16,21,30H,3,6,14,17-18H2,1H3,(H2,31,33,34,35,36,37)
InChIKeyDVMQTFYGFLWZJZ-UHFFFAOYSA-N
XLogP4.49
TPSA122.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.49
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-piperidin-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-pyrrolidin-3-ylethanone
CID 167612548
[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
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-[[(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
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
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
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-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778

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-piperidin-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-piperidin-3-ylethanone (CID 167562451) 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-piperidin-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-piperidin-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-piperidin-3-ylethanone is Cc1cccc(-c2nc(Nc3ccnc(Nc4ccc(CC(=O)C5CCCNC5)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-piperidin-3-ylethanone?
The InChIKey is DVMQTFYGFLWZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-19-5-2-7-23(32-19)27-36-28(24-8-4-16-38(24)37-27)34-26-13-15-31-29(35-26)33-22-11-9-20(10-12-22)17-25(39)21-6-3-14-30-18-21/h2,4-5,7-13,15-16,21,30H,3,6,14,17-18H2,1H3,(H2,31,33,34,35,36,37).
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-piperidin-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-piperidin-3-ylethanone has a molecular weight of 519.61 g/mol, XLogP of 4.49, 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-piperidin-3-ylethanone is sourced from PubChem (CID 167562451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).