2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

C52H64F2N8O5 — CID 159502063

IUPAC2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1
InChIInChI=1S/C27H32F2N4O3.C25H32N4O2/c28-25(29)26(35)32-15-23(34)20-13-30-24(31-14-20)12-27(8-1-9-27)21-4-2-18(3-5-21)19-6-10-33(11-7-19)22-16-36-17-22;26-13-23(30)20-14-27-24(28-15-20)12-25(8-1-9-25)21-4-2-18(3-5-21)19-6-10-29(11-7-19)22-16-31-17-22/h2-5,13-14,19,22,25H,1,6-12,15-17H2,(H,32,35);2-5,14-15,19,22H,1,6-13,16-17,26H2
InChIKeyLZNASISTGDTWAQ-UHFFFAOYSA-N
MW919.13 g/mol
LogP6.14
Rot. Bonds16

About 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (PubChem CID 159502063) has the molecular formula C52H64F2N8O5 and a molecular weight of 919.13 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
PubChem CID159502063
Molecular FormulaC52H64F2N8O5
Molecular Weight919.13 g/mol
Exact Mass918.50
IUPAC Name2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1
InChIInChI=1S/C27H32F2N4O3.C25H32N4O2/c28-25(29)26(35)32-15-23(34)20-13-30-24(31-14-20)12-27(8-1-9-27)21-4-2-18(3-5-21)19-6-10-33(11-7-19)22-16-36-17-22;26-13-23(30)20-14-27-24(28-15-20)12-25(8-1-9-25)21-4-2-18(3-5-21)19-6-10-29(11-7-19)22-16-31-17-22/h2-5,13-14,19,22,25H,1,6-12,15-17H2,(H,32,35);2-5,14-15,19,22H,1,6-13,16-17,26H2
InChIKeyLZNASISTGDTWAQ-UHFFFAOYSA-N
XLogP6.14
TPSA165.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (CID 159502063) is 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is NCC(=O)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(C4CCN(C5COC5)CC4)cc3)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is LZNASISTGDTWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3.C25H32N4O2/c28-25(29)26(35)32-15-23(34)20-13-30-24(31-14-20)12-27(8-1-9-27)21-4-2-18(3-5-21)19-6-10-33(11-7-19)22-16-36-17-22;26-13-23(30)20-14-27-24(28-15-20)12-25(8-1-9-25)21-4-2-18(3-5-21)19-6-10-29(11-7-19)22-16-31-17-22/h2-5,13-14,19,22,25H,1,6-12,15-17H2,(H,32,35);2-5,14-15,19,22H,1,6-13,16-17,26H2.
What are the key properties of 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 919.13 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 159502063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).