(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

C24H25FN4O2 — CID 90405699

IUPAC(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@H]1C
InChIInChI=1S/C24H25FN4O2/c1-16-20(27-24-26-14-13-21(28-24)17-8-4-3-5-9-17)12-7-15-29(16)23(30)18-10-6-11-19(25)22(18)31-2/h3-6,8-11,13-14,16,20H,7,12,15H2,1-2H3,(H,26,27,28)/t16-,20-/m1/s1
InChIKeyLBLBKHYDUJYKHT-OXQOHEQNSA-N
MW420.49 g/mol
LogP4.40
Rot. Bonds5

About (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (PubChem CID 90405699) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
PubChem CID90405699
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@H]1C
InChIInChI=1S/C24H25FN4O2/c1-16-20(27-24-26-14-13-21(28-24)17-8-4-3-5-9-17)12-7-15-29(16)23(30)18-10-6-11-19(25)22(18)31-2/h3-6,8-11,13-14,16,20H,7,12,15H2,1-2H3,(H,26,27,28)/t16-,20-/m1/s1
InChIKeyLBLBKHYDUJYKHT-OXQOHEQNSA-N
XLogP4.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

p-(18F)MPPF
CID 5352127
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CID 16108977
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
1-[4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]-piperidin-1-yl]ethanone
CID 9999155
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CID 10023782
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CID 10069391
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
1-[4-[4-Amino-5-(2-ethoxybenzoyl)pyrimidin-2-ylamino]piperidin-1-yl]ethanone
CID 11975205
Aminopyrimidine amide, 17
CID 24823589
Gsk-1059865
CID 44463491
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (CID 90405699) is (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is COc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@H]1C.
What is the InChIKey of (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The InChIKey is LBLBKHYDUJYKHT-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-20(27-24-26-14-13-21(28-24)17-8-4-3-5-9-17)12-7-15-29(16)23(30)18-10-6-11-19(25)22(18)31-2/h3-6,8-11,13-14,16,20H,7,12,15H2,1-2H3,(H,26,27,28)/t16-,20-/m1/s1.
What are the key properties of (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone has a molecular weight of 420.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90405699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).