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

C25H33ClN6O4 — CID 53233206

IUPAC2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(Cl)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H33ClN6O4/c1-17-14-32(16-18(17)15-31-7-5-30(6-8-31)9-10-33)24-20(26)13-27-25(29-24)28-19-11-21(34-2)23(36-4)22(12-19)35-3/h11-14,16,33H,5-10,15H2,1-4H3,(H,27,28,29)
InChIKeyCSFPCQGTIYXGCB-UHFFFAOYSA-N
MW517.03 g/mol
LogP3.11
Rot. Bonds10

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

2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 53233206) has the molecular formula C25H33ClN6O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol
PubChem CID53233206
Molecular FormulaC25H33ClN6O4
Molecular Weight517.03 g/mol
Exact Mass516.23
IUPAC Name2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(Cl)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H33ClN6O4/c1-17-14-32(16-18(17)15-31-7-5-30(6-8-31)9-10-33)24-20(26)13-27-25(29-24)28-19-11-21(34-2)23(36-4)22(12-19)35-3/h11-14,16,33H,5-10,15H2,1-4H3,(H,27,28,29)
InChIKeyCSFPCQGTIYXGCB-UHFFFAOYSA-N
XLogP3.11
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol (CID 53233206) is 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol is COc1cc(Nc2ncc(Cl)c(-n3cc(C)c(CN4CCN(CCO)CC4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is CSFPCQGTIYXGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O4/c1-17-14-32(16-18(17)15-31-7-5-30(6-8-31)9-10-33)24-20(26)13-27-25(29-24)28-19-11-21(34-2)23(36-4)22(12-19)35-3/h11-14,16,33H,5-10,15H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 517.03 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 53233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).