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

C22H26N6OS — CID 46942379

IUPAC(2R)-2-amino-3-(1H-indol-3-yl)-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)Cc4c[nH]c5ccccc45)CC3)c21
InChIInChI=1S/C22H26N6OS/c1-14-20-19(12-30-14)25-13-26-21(20)27-6-8-28(9-7-27)22(29)17(23)10-15-11-24-18-5-3-2-4-16(15)18/h2-5,11,13-14,17,24H,6-10,12,23H2,1H3/t14-,17+/m0/s1
InChIKeyJGLUXTFIRPYAQV-WMLDXEAASA-N
MW422.56 g/mol
LogP2.48
Rot. Bonds4

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

(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 46942379) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is (2R)-2-amino-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID46942379
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name(2R)-2-amino-3-(1H-indol-3-yl)-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)Cc4c[nH]c5ccccc45)CC3)c21
InChIInChI=1S/C22H26N6OS/c1-14-20-19(12-30-14)25-13-26-21(20)27-6-8-28(9-7-27)22(29)17(23)10-15-11-24-18-5-3-2-4-16(15)18/h2-5,11,13-14,17,24H,6-10,12,23H2,1H3/t14-,17+/m0/s1
InChIKeyJGLUXTFIRPYAQV-WMLDXEAASA-N
XLogP2.48
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 46942379) is (2R)-2-amino-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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)Cc4c[nH]c5ccccc45)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JGLUXTFIRPYAQV-WMLDXEAASA-N. The full InChI is InChI=1S/C22H26N6OS/c1-14-20-19(12-30-14)25-13-26-21(20)27-6-8-28(9-7-27)22(29)17(23)10-15-11-24-18-5-3-2-4-16(15)18/h2-5,11,13-14,17,24H,6-10,12,23H2,1H3/t14-,17+/m0/s1.
What are the key properties of (2R)-2-amino-3-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(1H-indol-3-yl)-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 422.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1H-indol-3-yl)-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 46942379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).