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

C25H23F2N5OS — CID 140640613

IUPACN-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H23F2N5OS/c1-16-14-31(10-11-32(16)25(33)28-13-17-2-6-19(26)7-3-17)24-23-21(29-15-30-24)12-22(34-23)18-4-8-20(27)9-5-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,28,33)
InChIKeyNWGXIVGGOZCRNF-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.06
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 140640613) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID140640613
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H23F2N5OS/c1-16-14-31(10-11-32(16)25(33)28-13-17-2-6-19(26)7-3-17)24-23-21(29-15-30-24)12-22(34-23)18-4-8-20(27)9-5-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,28,33)
InChIKeyNWGXIVGGOZCRNF-UHFFFAOYSA-N
XLogP5.06
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 141407720
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,4S)-1-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 11917449
N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 83282349
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
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
(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25408489
(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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 140640613) is N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CC1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is NWGXIVGGOZCRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c1-16-14-31(10-11-32(16)25(33)28-13-17-2-6-19(26)7-3-17)24-23-21(29-15-30-24)12-22(34-23)18-4-8-20(27)9-5-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,28,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 140640613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).