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

C21H26N6O — CID 122192142

IUPAC(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C)n3)n2)c1
InChIInChI=1S/C21H26N6O/c1-14-8-15(2)10-18(9-14)23-21-22-6-4-20(24-21)27-12-17(16(3)25-27)11-26-7-5-19(28)13-26/h4,6,8-10,12,19,28H,5,7,11,13H2,1-3H3,(H,22,23,24)/t19-/m1/s1
InChIKeyHFLXFMMYJAEXLZ-LJQANCHMSA-N
MW378.48 g/mol
LogP2.90
Rot. Bonds5

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

(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 122192142) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID122192142
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C)n3)n2)c1
InChIInChI=1S/C21H26N6O/c1-14-8-15(2)10-18(9-14)23-21-22-6-4-20(24-21)27-12-17(16(3)25-27)11-26-7-5-19(28)13-26/h4,6,8-10,12,19,28H,5,7,11,13H2,1-3H3,(H,22,23,24)/t19-/m1/s1
InChIKeyHFLXFMMYJAEXLZ-LJQANCHMSA-N
XLogP2.90
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol (CID 122192142) is (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C)n3)n2)c1.
What is the InChIKey of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is HFLXFMMYJAEXLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-8-15(2)10-18(9-14)23-21-22-6-4-20(24-21)27-12-17(16(3)25-27)11-26-7-5-19(28)13-26/h4,6,8-10,12,19,28H,5,7,11,13H2,1-3H3,(H,22,23,24)/t19-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 378.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 122192142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).