1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol

C22H27N5O2 — CID 58513640

IUPAC1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCOc1c(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C
InChIInChI=1S/C22H27N5O2/c1-14-7-18(8-15(2)21(14)29-4)24-22-23-6-5-20(25-22)27-9-16(3)17(11-27)10-26-12-19(28)13-26/h5-9,11,19,28H,10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyRONFVMXRUVHNQN-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.12
Rot. Bonds6

About 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol

1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 58513640) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID58513640
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCOc1c(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C
InChIInChI=1S/C22H27N5O2/c1-14-7-18(8-15(2)21(14)29-4)24-22-23-6-5-20(25-22)27-9-16(3)17(11-27)10-26-12-19(28)13-26/h5-9,11,19,28H,10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyRONFVMXRUVHNQN-UHFFFAOYSA-N
XLogP3.12
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (CID 58513640) is 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is COc1c(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C.
What is the InChIKey of 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is RONFVMXRUVHNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-7-18(8-15(2)21(14)29-4)24-22-23-6-5-20(25-22)27-9-16(3)17(11-27)10-26-12-19(28)13-26/h5-9,11,19,28H,10,12-13H2,1-4H3,(H,23,24,25).
What are the key properties of 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 393.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 58513640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).