2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide

C46H56F2N8O3 — CID 157268096

IUPAC2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1
InChIInChI=1S/C24H28F2N4O2.C22H28N4O/c25-22(26)23(32)29-16-20(31)17-14-27-21(28-15-17)13-24(9-4-10-24)18-5-7-19(8-6-18)30-11-2-1-3-12-30;23-14-20(27)17-15-24-21(25-16-17)13-22(9-4-10-22)18-5-7-19(8-6-18)26-11-2-1-3-12-26/h5-8,14-15,22H,1-4,9-13,16H2,(H,29,32);5-8,15-16H,1-4,9-14,23H2
InChIKeyAYFLLIRVDRHQES-UHFFFAOYSA-N
MW807.00 g/mol
LogP6.97
Rot. Bonds14

About 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide

2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide (PubChem CID 157268096) has the molecular formula C46H56F2N8O3 and a molecular weight of 807.00 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
PubChem CID157268096
Molecular FormulaC46H56F2N8O3
Molecular Weight807.00 g/mol
Exact Mass806.44
IUPAC Name2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1
InChIInChI=1S/C24H28F2N4O2.C22H28N4O/c25-22(26)23(32)29-16-20(31)17-14-27-21(28-15-17)13-24(9-4-10-24)18-5-7-19(8-6-18)30-11-2-1-3-12-30;23-14-20(27)17-15-24-21(25-16-17)13-22(9-4-10-22)18-5-7-19(8-6-18)26-11-2-1-3-12-26/h5-8,14-15,22H,1-4,9-13,16H2,(H,29,32);5-8,15-16H,1-4,9-14,23H2
InChIKeyAYFLLIRVDRHQES-UHFFFAOYSA-N
XLogP6.97
TPSA147.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide with MolForge

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Related Compounds

3-[4-(3,5-Difluorophenyl)phenyl]-1-methyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]urea
CID 20782399
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 46918178
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 46918313
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 46918314
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 67386810
1-[4-[[4-[Methyl(pyridin-4-yl)amino]phenyl]methyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanone
CID 117927885
2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 118903770
4-fluoro-4-(3-phenylpropyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;4-fluoro-4-pyrimidin-2-yl-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 134324338
N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 142557174
N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 142557600
4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 142557654
4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 142557732

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The IUPAC name of 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide (CID 157268096) is 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide is NCC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
The InChIKey is AYFLLIRVDRHQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2.C22H28N4O/c25-22(26)23(32)29-16-20(31)17-14-27-21(28-15-17)13-24(9-4-10-24)18-5-7-19(8-6-18)30-11-2-1-3-12-30;23-14-20(27)17-15-24-21(25-16-17)13-22(9-4-10-22)18-5-7-19(8-6-18)26-11-2-1-3-12-26/h5-8,14-15,22H,1-4,9-13,16H2,(H,29,32);5-8,15-16H,1-4,9-14,23H2.
What are the key properties of 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide?
2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide has a molecular weight of 807.00 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide is sourced from PubChem (CID 157268096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).