3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C27H23FN4O — CID 92870081

IUPAC3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2ccccc21)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C27H23FN4O/c28-21-10-3-8-19(14-21)25-16-26(30-17-29-25)31-22-11-4-9-20(15-22)27(33)32-24-13-5-7-18-6-1-2-12-23(18)24/h1-4,6,8-12,14-17,24H,5,7,13H2,(H,32,33)(H,29,30,31)/t24-/m1/s1
InChIKeyRMEHKHCYGUYOHV-XMMPIXPASA-N
MW438.51 g/mol
LogP5.83
Rot. Bonds5

About 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 92870081) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID92870081
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2ccccc21)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C27H23FN4O/c28-21-10-3-8-19(14-21)25-16-26(30-17-29-25)31-22-11-4-9-20(15-22)27(33)32-24-13-5-7-18-6-1-2-12-23(18)24/h1-4,6,8-12,14-17,24H,5,7,13H2,(H,32,33)(H,29,30,31)/t24-/m1/s1
InChIKeyRMEHKHCYGUYOHV-XMMPIXPASA-N
XLogP5.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870057
4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46327284
3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46331385
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95089113
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20933345
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
3-[3-(aminomethyl)phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 134158405
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20874962

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 92870081) is 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is RMEHKHCYGUYOHV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN4O/c28-21-10-3-8-19(14-21)25-16-26(30-17-29-25)31-22-11-4-9-20(15-22)27(33)32-24-13-5-7-18-6-1-2-12-23(18)24/h1-4,6,8-12,14-17,24H,5,7,13H2,(H,32,33)(H,29,30,31)/t24-/m1/s1.
What are the key properties of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 438.51 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 92870081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).