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

C22H27N5O — CID 53232414

IUPAC(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIInChI=1S/C22H27N5O/c1-15-8-16(2)10-19(9-15)24-22-23-6-4-21(25-22)27-11-17(3)18(13-27)12-26-7-5-20(28)14-26/h4,6,8-11,13,20,28H,5,7,12,14H2,1-3H3,(H,23,24,25)/t20-/m1/s1
InChIKeyAPIGRKGHKBCGNE-HXUWFJFHSA-N
MW377.49 g/mol
LogP3.50
Rot. Bonds5

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

(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 53232414) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID53232414
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIInChI=1S/C22H27N5O/c1-15-8-16(2)10-19(9-15)24-22-23-6-4-21(25-22)27-11-17(3)18(13-27)12-26-7-5-20(28)14-26/h4,6,8-11,13,20,28H,5,7,12,14H2,1-3H3,(H,23,24,25)/t20-/m1/s1
InChIKeyAPIGRKGHKBCGNE-HXUWFJFHSA-N
XLogP3.50
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-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 5i
CID 5329444
2-(3-(4-amino-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzylamino)ethanol
CID 10451087
1-[[4-Cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
CID 53232523
4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 53232528
(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58513660
4-[3-[(dimethylamino)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 121269180
2-Methyl-5-(2-methyl-5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10573944
(R)-1-(2-(3H-imidazo[4,5-c]pyridin-3-yl)-6-((S)-1-phenylethylamino)pyrimidin-4-yl)pyrrolidin-3-ol
CID 44419485
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 53232414) is (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1.
What is the InChIKey of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is APIGRKGHKBCGNE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-8-16(2)10-19(9-15)24-22-23-6-4-21(25-22)27-11-17(3)18(13-27)12-26-7-5-20(28)14-26/h4,6,8-11,13,20,28H,5,7,12,14H2,1-3H3,(H,23,24,25)/t20-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 377.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 53232414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).