tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

C26H33F2N5O3S — CID 67460590

IUPACtert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(F)c(F)c4)N(C(=O)O)C(C)(C)C)C[C@@H]3C)c21
InChIInChI=1S/C26H33F2N5O3S/c1-15-12-31(8-9-32(15)23-22-16(2)37-13-20(22)29-14-30-23)24(34)21(33(25(35)36)26(3,4)5)11-17-6-7-18(27)19(28)10-17/h6-7,10,14-16,21H,8-9,11-13H2,1-5H3,(H,35,36)/t15-,16-,21+/m0/s1
InChIKeyQMZGJYYELUDQLU-CKJXQJPGSA-N
MW533.65 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 67460590) has the molecular formula C26H33F2N5O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID67460590
Molecular FormulaC26H33F2N5O3S
Molecular Weight533.65 g/mol
Exact Mass533.23
IUPAC Nametert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(F)c(F)c4)N(C(=O)O)C(C)(C)C)C[C@@H]3C)c21
InChIInChI=1S/C26H33F2N5O3S/c1-15-12-31(8-9-32(15)23-22-16(2)37-13-20(22)29-14-30-23)24(34)21(33(25(35)36)26(3,4)5)11-17-6-7-18(27)19(28)10-17/h6-7,10,14-16,21H,8-9,11-13H2,1-5H3,(H,35,36)/t15-,16-,21+/m0/s1
InChIKeyQMZGJYYELUDQLU-CKJXQJPGSA-N
XLogP4.49
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 67460590) is tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(F)c(F)c4)N(C(=O)O)C(C)(C)C)C[C@@H]3C)c21.
What is the InChIKey of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QMZGJYYELUDQLU-CKJXQJPGSA-N. The full InChI is InChI=1S/C26H33F2N5O3S/c1-15-12-31(8-9-32(15)23-22-16(2)37-13-20(22)29-14-30-23)24(34)21(33(25(35)36)26(3,4)5)11-17-6-7-18(27)19(28)10-17/h6-7,10,14-16,21H,8-9,11-13H2,1-5H3,(H,35,36)/t15-,16-,21+/m0/s1.
What are the key properties of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 533.65 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67460590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).