N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide

C26H30F3N7O2 — CID 69257722

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide
SMILESCC1CC(n2cncc2-c2nc(Nc3ccc(C(=O)NCCN4CCC(F)(F)C4)cc3)ncc2F)CCO1
InChIInChI=1S/C26H30F3N7O2/c1-17-12-20(6-11-38-17)36-16-30-14-22(36)23-21(27)13-32-25(34-23)33-19-4-2-18(3-5-19)24(37)31-8-10-35-9-7-26(28,29)15-35/h2-5,13-14,16-17,20H,6-12,15H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyKERQRSCMEYLHAK-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.03
Rot. Bonds8

About N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide

N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 69257722) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID69257722
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide
SMILESCC1CC(n2cncc2-c2nc(Nc3ccc(C(=O)NCCN4CCC(F)(F)C4)cc3)ncc2F)CCO1
InChIInChI=1S/C26H30F3N7O2/c1-17-12-20(6-11-38-17)36-16-30-14-22(36)23-21(27)13-32-25(34-23)33-19-4-2-18(3-5-19)24(37)31-8-10-35-9-7-26(28,29)15-35/h2-5,13-14,16-17,20H,6-12,15H2,1H3,(H,31,37)(H,32,33,34)
InChIKeyKERQRSCMEYLHAK-UHFFFAOYSA-N
XLogP4.03
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 91379090
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 68973871
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109253107
4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
CID 68973877
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
[4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone
CID 91375661
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 68973256
4-[[5-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 143916147
N-[4-[2-(4-methylpiperidin-1-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 3238521
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71708502

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide (CID 69257722) is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide is CC1CC(n2cncc2-c2nc(Nc3ccc(C(=O)NCCN4CCC(F)(F)C4)cc3)ncc2F)CCO1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is KERQRSCMEYLHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-17-12-20(6-11-38-17)36-16-30-14-22(36)23-21(27)13-32-25(34-23)33-19-4-2-18(3-5-19)24(37)31-8-10-35-9-7-26(28,29)15-35/h2-5,13-14,16-17,20H,6-12,15H2,1H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 529.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[[5-fluoro-4-[3-(2-methyloxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 69257722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).