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

C24H29N5O — CID 122192145

IUPAC(3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C4CC4)c3)n2)c1
InChIInChI=1S/C24H29N5O/c1-16-9-17(2)11-20(10-16)26-24-25-7-5-23(27-24)29-13-19(22(15-29)18-3-4-18)12-28-8-6-21(30)14-28/h5,7,9-11,13,15,18,21,30H,3-4,6,8,12,14H2,1-2H3,(H,25,26,27)/t21-/m1/s1
InChIKeyJIAIBKLNKDXEMB-OAQYLSRUSA-N
MW403.53 g/mol
LogP4.07
Rot. Bonds6

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

(3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 122192145) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID122192145
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C4CC4)c3)n2)c1
InChIInChI=1S/C24H29N5O/c1-16-9-17(2)11-20(10-16)26-24-25-7-5-23(27-24)29-13-19(22(15-29)18-3-4-18)12-28-8-6-21(30)14-28/h5,7,9-11,13,15,18,21,30H,3-4,6,8,12,14H2,1-2H3,(H,25,26,27)/t21-/m1/s1
InChIKeyJIAIBKLNKDXEMB-OAQYLSRUSA-N
XLogP4.07
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 122192145) is (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C4CC4)c3)n2)c1.
What is the InChIKey of (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is JIAIBKLNKDXEMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O/c1-16-9-17(2)11-20(10-16)26-24-25-7-5-23(27-24)29-13-19(22(15-29)18-3-4-18)12-28-8-6-21(30)14-28/h5,7,9-11,13,15,18,21,30H,3-4,6,8,12,14H2,1-2H3,(H,25,26,27)/t21-/m1/s1.
What are the key properties of (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 403.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-cyclopropyl-1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 122192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).