2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol

C26H36N6O4 — CID 66993632

IUPAC2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(C)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C26H36N6O4/c1-18-14-27-26(28-21-12-22(34-3)24(36-5)23(13-21)35-4)29-25(18)32-15-19(2)20(17-32)16-31-8-6-30(7-9-31)10-11-33/h12-15,17,33H,6-11,16H2,1-5H3,(H,27,28,29)
InChIKeyZZILMEKMXGZKEX-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.76
Rot. Bonds10

About 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 66993632) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol
PubChem CID66993632
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(C)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C26H36N6O4/c1-18-14-27-26(28-21-12-22(34-3)24(36-5)23(13-21)35-4)29-25(18)32-15-19(2)20(17-32)16-31-8-6-30(7-9-31)10-11-33/h12-15,17,33H,6-11,16H2,1-5H3,(H,27,28,29)
InChIKeyZZILMEKMXGZKEX-UHFFFAOYSA-N
XLogP2.76
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol (CID 66993632) is 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol is COc1cc(Nc2ncc(C)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is ZZILMEKMXGZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-18-14-27-26(28-21-12-22(34-3)24(36-5)23(13-21)35-4)29-25(18)32-15-19(2)20(17-32)16-31-8-6-30(7-9-31)10-11-33/h12-15,17,33H,6-11,16H2,1-5H3,(H,27,28,29).
What are the key properties of 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 496.61 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 66993632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).