2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol

C24H25F4N5O — CID 166776115

IUPAC2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
SMILESNCCc1ccc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3O)c2F)cc1
InChIInChI=1S/C24H25F4N5O/c25-21-22(30-13-16-5-3-15(4-6-16)9-10-29)31-14-32-23(21)33-11-1-2-19(33)18-8-7-17(12-20(18)34)24(26,27)28/h3-8,12,14,19,34H,1-2,9-11,13,29H2,(H,30,31,32)
InChIKeyXLZRIJSOWLTYOY-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.79
Rot. Bonds7

About 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol

2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol (PubChem CID 166776115) has the molecular formula C24H25F4N5O and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
PubChem CID166776115
Molecular FormulaC24H25F4N5O
Molecular Weight475.49 g/mol
Exact Mass475.20
IUPAC Name2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
SMILESNCCc1ccc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3O)c2F)cc1
InChIInChI=1S/C24H25F4N5O/c25-21-22(30-13-16-5-3-15(4-6-16)9-10-29)31-14-32-23(21)33-11-1-2-19(33)18-8-7-17(12-20(18)34)24(26,27)28/h3-8,12,14,19,34H,1-2,9-11,13,29H2,(H,30,31,32)
InChIKeyXLZRIJSOWLTYOY-UHFFFAOYSA-N
XLogP4.79
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156511913
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
CID 152812528
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
6-[2-(4-ethylphenyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 166776000
1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107722
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)
CID 158400410
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane
CID 157390748

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol (CID 166776115) is 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol is NCCc1ccc(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3O)c2F)cc1.
What is the InChIKey of 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XLZRIJSOWLTYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O/c25-21-22(30-13-16-5-3-15(4-6-16)9-10-29)31-14-32-23(21)33-11-1-2-19(33)18-8-7-17(12-20(18)34)24(26,27)28/h3-8,12,14,19,34H,1-2,9-11,13,29H2,(H,30,31,32).
What are the key properties of 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol?
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol has a molecular weight of 475.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).