4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H25F5N6O — CID 165402850

IUPAC4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESF[C@H]1CN(c2nc(Nc3ccc(N4CC(N5CCOCC5)C4)cc3)ncc2C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C22H25F5N6O/c23-18-12-33(13-19(18)24)20-17(22(25,26)27)9-28-21(30-20)29-14-1-3-15(4-2-14)32-10-16(11-32)31-5-7-34-8-6-31/h1-4,9,16,18-19H,5-8,10-13H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyRHQQNXMPYAZABY-OALUTQOASA-N
MW484.47 g/mol
LogP3.26
Rot. Bonds5

About 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 165402850) has the molecular formula C22H25F5N6O and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID165402850
Molecular FormulaC22H25F5N6O
Molecular Weight484.47 g/mol
Exact Mass484.20
IUPAC Name4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESF[C@H]1CN(c2nc(Nc3ccc(N4CC(N5CCOCC5)C4)cc3)ncc2C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C22H25F5N6O/c23-18-12-33(13-19(18)24)20-17(22(25,26)27)9-28-21(30-20)29-14-1-3-15(4-2-14)32-10-16(11-32)31-5-7-34-8-6-31/h1-4,9,16,18-19H,5-8,10-13H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyRHQQNXMPYAZABY-OALUTQOASA-N
XLogP3.26
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
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
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
CID 165402853
tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 165402867
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
1-cyclopentyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxopyrimido[4,5-c]thiazin-7-amine
CID 10127168
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 165402850) is 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is F[C@H]1CN(c2nc(Nc3ccc(N4CC(N5CCOCC5)C4)cc3)ncc2C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RHQQNXMPYAZABY-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F5N6O/c23-18-12-33(13-19(18)24)20-17(22(25,26)27)9-28-21(30-20)29-14-1-3-15(4-2-14)32-10-16(11-32)31-5-7-34-8-6-31/h1-4,9,16,18-19H,5-8,10-13H2,(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 484.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 165402850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).