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

C26H25F2N5OS — CID 140640617

IUPACN-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C26H25F2N5OS/c1-16-14-32(10-11-33(16)26(34)31-17(2)19-4-3-5-21(28)12-19)25-24-22(29-15-30-25)13-23(35-24)18-6-8-20(27)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,31,34)/t16?,17-/m0/s1
InChIKeyHSYALMIXPQNBPU-DJNXLDHESA-N
MW493.58 g/mol
LogP5.62
Rot. Bonds4

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

N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 140640617) has the molecular formula C26H25F2N5OS and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID140640617
Molecular FormulaC26H25F2N5OS
Molecular Weight493.58 g/mol
Exact Mass493.17
IUPAC NameN-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C26H25F2N5OS/c1-16-14-32(10-11-33(16)26(34)31-17(2)19-4-3-5-21(28)12-19)25-24-22(29-15-30-25)13-23(35-24)18-6-8-20(27)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,31,34)/t16?,17-/m0/s1
InChIKeyHSYALMIXPQNBPU-DJNXLDHESA-N
XLogP5.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 141407720
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640620
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114583
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 73388807
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
CID 17437422
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7468825
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114426
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 86718087
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 166049471

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 140640617) is N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)N[C@@H](C)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is HSYALMIXPQNBPU-DJNXLDHESA-N. The full InChI is InChI=1S/C26H25F2N5OS/c1-16-14-32(10-11-33(16)26(34)31-17(2)19-4-3-5-21(28)12-19)25-24-22(29-15-30-25)13-23(35-24)18-6-8-20(27)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,31,34)/t16?,17-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 140640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).