(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C25H25FN4O — CID 130249643

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(NCC23CCC(CN2C(=O)c2cccc(F)c2-c2ncccn2)C3)cc1
InChIInChI=1S/C25H25FN4O/c1-17-6-8-19(9-7-17)29-16-25-11-10-18(14-25)15-30(25)24(31)20-4-2-5-21(26)22(20)23-27-12-3-13-28-23/h2-9,12-13,18,29H,10-11,14-16H2,1H3
InChIKeyFCCNZNQDKFTHTM-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.70
Rot. Bonds5

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 130249643) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID130249643
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(NCC23CCC(CN2C(=O)c2cccc(F)c2-c2ncccn2)C3)cc1
InChIInChI=1S/C25H25FN4O/c1-17-6-8-19(9-7-17)29-16-25-11-10-18(14-25)15-30(25)24(31)20-4-2-5-21(26)22(20)23-27-12-3-13-28-23/h2-9,12-13,18,29H,10-11,14-16H2,1H3
InChIKeyFCCNZNQDKFTHTM-UHFFFAOYSA-N
XLogP4.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 142567168
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 142567128
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748257
(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
CID 118939562
[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118876552
[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 140702454
[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118940632
[2-[4,6-bis(trideuteriomethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 71470714
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 142567115
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896503

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 130249643) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(NCC23CCC(CN2C(=O)c2cccc(F)c2-c2ncccn2)C3)cc1.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FCCNZNQDKFTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17-6-8-19(9-7-17)29-16-25-11-10-18(14-25)15-30(25)24(31)20-4-2-5-21(26)22(20)23-27-12-3-13-28-23/h2-9,12-13,18,29H,10-11,14-16H2,1H3.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 416.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 130249643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).