(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C20H23F2N5OS — CID 24949446

IUPAC(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C20H23F2N5OS/c1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t12-,16+/m0/s1
InChIKeyDJVNBIYWLMRTEL-BLLLJJGKSA-N
MW419.50 g/mol
LogP2.28
Rot. Bonds4

About (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 24949446) has the molecular formula C20H23F2N5OS and a molecular weight of 419.50 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID24949446
Molecular FormulaC20H23F2N5OS
Molecular Weight419.50 g/mol
Exact Mass419.16
IUPAC Name(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C20H23F2N5OS/c1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t12-,16+/m0/s1
InChIKeyDJVNBIYWLMRTEL-BLLLJJGKSA-N
XLogP2.28
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 24949446) is (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is DJVNBIYWLMRTEL-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H23F2N5OS/c1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t12-,16+/m0/s1.
What are the key properties of (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 419.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24949446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).