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

C20H23ClFN5OS — CID 23649242

IUPAC(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C20H23ClFN5OS/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
InChIKeyMGUZARQONFVYEN-BLLLJJGKSA-N
MW435.96 g/mol
LogP2.80
Rot. Bonds4

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

(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 23649242) has the molecular formula C20H23ClFN5OS and a molecular weight of 435.96 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID23649242
Molecular FormulaC20H23ClFN5OS
Molecular Weight435.96 g/mol
Exact Mass435.13
IUPAC Name(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C20H23ClFN5OS/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
InChIKeyMGUZARQONFVYEN-BLLLJJGKSA-N
XLogP2.80
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 23649242) is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is MGUZARQONFVYEN-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H23ClFN5OS/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-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-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 435.96 g/mol, XLogP of 2.80, 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-(4-chloro-3-fluorophenyl)-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 23649242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).