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

C23H27N5O — CID 53232523

IUPAC1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C4CC4)c3)n2)c1
InChIInChI=1S/C23H27N5O/c1-15-7-16(2)9-19(8-15)25-23-24-6-5-22(26-23)28-11-18(10-27-12-20(29)13-27)21(14-28)17-3-4-17/h5-9,11,14,17,20,29H,3-4,10,12-13H2,1-2H3,(H,24,25,26)
InChIKeyKZBAZWAWQWUVBG-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.68
Rot. Bonds6

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

1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 53232523) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID53232523
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C4CC4)c3)n2)c1
InChIInChI=1S/C23H27N5O/c1-15-7-16(2)9-19(8-15)25-23-24-6-5-22(26-23)28-11-18(10-27-12-20(29)13-27)21(14-28)17-3-4-17/h5-9,11,14,17,20,29H,3-4,10,12-13H2,1-2H3,(H,24,25,26)
InChIKeyKZBAZWAWQWUVBG-UHFFFAOYSA-N
XLogP3.68
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol with MolForge

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Related Compounds

2-({6-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol
CID 5328382
2,4-Disubstituted Pyrimidine 5h
CID 5329443
1-[(1-{2-[(3,5-Dimethylphenyl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 102515520
2,4-Disubstituted Pyrimidine 5f
CID 5329441
2,4-Disubstituted Pyrimidine 5i
CID 5329444
2-(3-(4-amino-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzylamino)ethanol
CID 10451087
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
CID 53232414
4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 53232528
4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 121269180
1-[[1-[2-(3,5-Dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
CID 122192140
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192142
1-[[1-[2-(3,5-Dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol
CID 122192144

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol (CID 53232523) is 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C4CC4)c3)n2)c1.
What is the InChIKey of 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is KZBAZWAWQWUVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-7-16(2)9-19(8-15)25-23-24-6-5-22(26-23)28-11-18(10-27-12-20(29)13-27)21(14-28)17-3-4-17/h5-9,11,14,17,20,29H,3-4,10,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 389.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 53232523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).