1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one

C26H28FN5O2 — CID 155281955

IUPAC1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)cc2)C1=O
InChIInChI=1S/C26H28FN5O2/c1-26(2)15-34-23-19(26)13-16(14-20(23)27)21-10-11-29-25(31-21)30-17-6-8-18(9-7-17)32-12-4-5-22(28-3)24(32)33/h6-11,13-14,22,28H,4-5,12,15H2,1-3H3,(H,29,30,31)
InChIKeyMGRUTAKQBCMIQS-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one

1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one (PubChem CID 155281955) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one
PubChem CID155281955
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)cc2)C1=O
InChIInChI=1S/C26H28FN5O2/c1-26(2)15-34-23-19(26)13-16(14-20(23)27)21-10-11-29-25(31-21)30-17-6-8-18(9-7-17)32-12-4-5-22(28-3)24(32)33/h6-11,13-14,22,28H,4-5,12,15H2,1-3H3,(H,29,30,31)
InChIKeyMGRUTAKQBCMIQS-UHFFFAOYSA-N
XLogP4.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one
CID 155282193
tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
CID 155281936
3-(methylamino)-1-[5-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-2-one
CID 155282339
3-(dimethylamino)-1-[4-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-2-one
CID 155282265
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-one
CID 141101261
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
3-(methylamino)-1-pyrimidin-5-ylpiperidin-2-one
CID 107590126
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22254941
(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
CID 87660712

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one?
The IUPAC name of 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one (CID 155281955) is 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one.
What is the SMILES notation for 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one?
The canonical SMILES for 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one is CNC1CCCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)cc2)C1=O.
What is the InChIKey of 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one?
The InChIKey is MGRUTAKQBCMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-26(2)15-34-23-19(26)13-16(14-20(23)27)21-10-11-29-25(31-21)30-17-6-8-18(9-7-17)32-12-4-5-22(28-3)24(32)33/h6-11,13-14,22,28H,4-5,12,15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one?
1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one has a molecular weight of 461.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one is sourced from PubChem (CID 155281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).