5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine

C24H32F4N6O — CID 68665415

IUPAC5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)ncc2F)C1(C)C
InChIInChI=1S/C24H32F4N6O/c1-22(2)13-19(23(3,4)33(22)5)31-20-17(25)14-29-21(32-20)30-15-6-7-18(16(12-15)24(26,27)28)34-8-10-35-11-9-34/h6-7,12,14,19H,8-11,13H2,1-5H3,(H2,29,30,31,32)
InChIKeyUCKHVALHHBHYTO-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.89
Rot. Bonds5

About 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine (PubChem CID 68665415) has the molecular formula C24H32F4N6O and a molecular weight of 496.55 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine
PubChem CID68665415
Molecular FormulaC24H32F4N6O
Molecular Weight496.55 g/mol
Exact Mass496.26
IUPAC Name5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)ncc2F)C1(C)C
InChIInChI=1S/C24H32F4N6O/c1-22(2)13-19(23(3,4)33(22)5)31-20-17(25)14-29-21(32-20)30-15-6-7-18(16(12-15)24(26,27)28)34-8-10-35-11-9-34/h6-7,12,14,19H,8-11,13H2,1-5H3,(H2,29,30,31,32)
InChIKeyUCKHVALHHBHYTO-UHFFFAOYSA-N
XLogP4.89
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine (CID 68665415) is 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)ncc2F)C1(C)C.
What is the InChIKey of 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is UCKHVALHHBHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N6O/c1-22(2)13-19(23(3,4)33(22)5)31-20-17(25)14-29-21(32-20)30-15-6-7-18(16(12-15)24(26,27)28)34-8-10-35-11-9-34/h6-7,12,14,19H,8-11,13H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 496.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).