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

C21H24FN5O — CID 53233082

IUPAC1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1ccc(Nc2ncc(F)c(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C
InChIInChI=1S/C21H24FN5O/c1-13-4-5-17(6-14(13)2)24-21-23-7-19(22)20(25-21)27-8-15(3)16(10-27)9-26-11-18(28)12-26/h4-8,10,18,28H,9,11-12H2,1-3H3,(H,23,24,25)
InChIKeySQZWCZPTDDIDGB-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.25
Rot. Bonds5

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

1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 53233082) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID53233082
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1ccc(Nc2ncc(F)c(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C
InChIInChI=1S/C21H24FN5O/c1-13-4-5-17(6-14(13)2)24-21-23-7-19(22)20(25-21)27-8-15(3)16(10-27)9-26-11-18(28)12-26/h4-8,10,18,28H,9,11-12H2,1-3H3,(H,23,24,25)
InChIKeySQZWCZPTDDIDGB-UHFFFAOYSA-N
XLogP3.25
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (CID 53233082) is 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is Cc1ccc(Nc2ncc(F)c(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C.
What is the InChIKey of 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is SQZWCZPTDDIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-13-4-5-17(6-14(13)2)24-21-23-7-19(22)20(25-21)27-8-15(3)16(10-27)9-26-11-18(28)12-26/h4-8,10,18,28H,9,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 381.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,4-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 53233082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).