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

C22H27N5O4 — CID 122192141

IUPAC1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-14-9-27(11-15(14)10-26-12-17(28)13-26)20-5-6-23-22(25-20)24-16-7-18(29-2)21(31-4)19(8-16)30-3/h5-9,11,17,28H,10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyYHWMDQWUDYPHHE-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.52
Rot. Bonds8

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

1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 122192141) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID122192141
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCOc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-14-9-27(11-15(14)10-26-12-17(28)13-26)20-5-6-23-22(25-20)24-16-7-18(29-2)21(31-4)19(8-16)30-3/h5-9,11,17,28H,10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyYHWMDQWUDYPHHE-UHFFFAOYSA-N
XLogP2.52
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol (CID 122192141) is 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is COc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is YHWMDQWUDYPHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-9-27(11-15(14)10-26-12-17(28)13-26)20-5-6-23-22(25-20)24-16-7-18(29-2)21(31-4)19(8-16)30-3/h5-9,11,17,28H,10,12-13H2,1-4H3,(H,23,24,25).
What are the key properties of 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 425.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 122192141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).