2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide

C25H28FN5O — CID 58702294

IUPAC2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C25H28FN5O/c1-18(20-7-3-2-4-8-20)29-25-28-16-13-23(30-25)31(17-19-11-14-27-15-12-19)24(32)21-9-5-6-10-22(21)26/h2-10,13,16,18-19,27H,11-12,14-15,17H2,1H3,(H,28,29,30)/t18-/m0/s1
InChIKeyGYECDFYPWYBOFZ-SFHVURJKSA-N
MW433.53 g/mol
LogP4.44
Rot. Bonds7

About 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide

2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide (PubChem CID 58702294) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
PubChem CID58702294
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C25H28FN5O/c1-18(20-7-3-2-4-8-20)29-25-28-16-13-23(30-25)31(17-19-11-14-27-15-12-19)24(32)21-9-5-6-10-22(21)26/h2-10,13,16,18-19,27H,11-12,14-15,17H2,1H3,(H,28,29,30)/t18-/m0/s1
InChIKeyGYECDFYPWYBOFZ-SFHVURJKSA-N
XLogP4.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 58702347
3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 58702411
3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 58702480
N-ethyl-4-methyl-N-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 11210607
4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 58702374
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69212332
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69206719
4-N-benzyl-4-N-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890671
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide (CID 58702294) is 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide is C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccccc2F)n1)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The InChIKey is GYECDFYPWYBOFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-18(20-7-3-2-4-8-20)29-25-28-16-13-23(30-25)31(17-19-11-14-27-15-12-19)24(32)21-9-5-6-10-22(21)26/h2-10,13,16,18-19,27H,11-12,14-15,17H2,1H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide has a molecular weight of 433.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 58702294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).