4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

C28H30FN5O2S — CID 90115031

IUPAC4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5ccc(F)cc5)sc34)CC2(C)C)cc1
InChIInChI=1S/C28H30FN5O2S/c1-18(19-7-11-22(36-4)12-8-19)32-27(35)34-14-13-33(16-28(34,2)3)26-25-23(30-17-31-26)15-24(37-25)20-5-9-21(29)10-6-20/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,32,35)/t18-/m0/s1
InChIKeyUPJHMXAFGPVQCK-SFHVURJKSA-N
MW519.65 g/mol
LogP5.88
Rot. Bonds5

About 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 90115031) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID90115031
Molecular FormulaC28H30FN5O2S
Molecular Weight519.65 g/mol
Exact Mass519.21
IUPAC Name4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5ccc(F)cc5)sc34)CC2(C)C)cc1
InChIInChI=1S/C28H30FN5O2S/c1-18(19-7-11-22(36-4)12-8-19)32-27(35)34-14-13-33(16-28(34,2)3)26-25-23(30-17-31-26)15-24(37-25)20-5-9-21(29)10-6-20/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,32,35)/t18-/m0/s1
InChIKeyUPJHMXAFGPVQCK-SFHVURJKSA-N
XLogP5.88
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 90115031) is 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is COc1ccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5ccc(F)cc5)sc34)CC2(C)C)cc1.
What is the InChIKey of 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is UPJHMXAFGPVQCK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-18(19-7-11-22(36-4)12-8-19)32-27(35)34-14-13-33(16-28(34,2)3)26-25-23(30-17-31-26)15-24(37-25)20-5-9-21(29)10-6-20/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,32,35)/t18-/m0/s1.
What are the key properties of 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90115031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).