(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol

C19H22F3N5O2 — CID 165402838

IUPAC(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16-11-23-18(25-17(16)27-6-5-15(28)12-27)24-13-1-3-14(4-2-13)26-7-9-29-10-8-26/h1-4,11,15,28H,5-10,12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyFBZOWVLKKYSGTB-HNNXBMFYSA-N
MW409.41 g/mol
LogP2.65
Rot. Bonds4

About (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 165402838) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID165402838
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16-11-23-18(25-17(16)27-6-5-15(28)12-27)24-13-1-3-14(4-2-13)26-7-9-29-10-8-26/h1-4,11,15,28H,5-10,12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyFBZOWVLKKYSGTB-HNNXBMFYSA-N
XLogP2.65
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 165402867
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 165402838) is (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is FBZOWVLKKYSGTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-19(21,22)16-11-23-18(25-17(16)27-6-5-15(28)12-27)24-13-1-3-14(4-2-13)26-7-9-29-10-8-26/h1-4,11,15,28H,5-10,12H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 409.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 165402838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).