(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C27H26F3N5O2S — CID 90114734

IUPAC(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)C[C@H]1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C27H26F3N5O2S/c1-16-14-34(25-24-22(31-15-32-25)13-23(38-24)18-6-8-20(28)9-7-18)10-11-35(16)27(36)33-17(2)19-4-3-5-21(12-19)37-26(29)30/h3-9,12-13,15-17,26H,10-11,14H2,1-2H3,(H,33,36)/t16-,17+/m1/s1
InChIKeyMOZCUJDDVXIATN-SJORKVTESA-N
MW541.60 g/mol
LogP6.08
Rot. Bonds6

About (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114734) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID90114734
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)C[C@H]1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C27H26F3N5O2S/c1-16-14-34(25-24-22(31-15-32-25)13-23(38-24)18-6-8-20(28)9-7-18)10-11-35(16)27(36)33-17(2)19-4-3-5-21(12-19)37-26(29)30/h3-9,12-13,15-17,26H,10-11,14H2,1-2H3,(H,33,36)/t16-,17+/m1/s1
InChIKeyMOZCUJDDVXIATN-SJORKVTESA-N
XLogP6.08
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 90114734) is (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)C[C@H]1C)c1cccc(OC(F)F)c1.
What is the InChIKey of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is MOZCUJDDVXIATN-SJORKVTESA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-16-14-34(25-24-22(31-15-32-25)13-23(38-24)18-6-8-20(28)9-7-18)10-11-35(16)27(36)33-17(2)19-4-3-5-21(12-19)37-26(29)30/h3-9,12-13,15-17,26H,10-11,14H2,1-2H3,(H,33,36)/t16-,17+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).