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

C29H35N5O2S — CID 24951073

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

(2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one (PubChem CID 24951073) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one
• PubChem CID: 24951073
• Molecular Formula: C29H35N5O2S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one
• SMILES: CN[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)[C@@H](C)C1
• InChI: InChI=1S/C29H35N5O2S/c1-20-16-33(13-14-34(20)28-27-21(2)37-18-26(27)31-19-32-28)29(35)25(30-3)15-22-9-11-24(12-10-22)36-17-23-7-5-4-6-8-23/h4-12,19-21,25,30H,13-18H2,1-3H3/t20-,21-,25+/m0/s1
• InChIKey: PNSNFWCLDHJDOS-STWLZBDKSA-N
• XLogP: 4.23
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one?

The IUPAC name of (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one (CID 24951073) is (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one.

What is the SMILES notation for (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one?

The canonical SMILES for (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one is CN[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)[C@@H](C)C1.

What is the InChIKey of (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one?

The InChIKey is PNSNFWCLDHJDOS-STWLZBDKSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-20-16-33(13-14-34(20)28-27-21(2)37-18-26(27)31-19-32-28)29(35)25(30-3)15-22-9-11-24(12-10-22)36-17-23-7-5-4-6-8-23/h4-12,19-21,25,30H,13-18H2,1-3H3/t20-,21-,25+/m0/s1.

What are the key properties of (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one?

(2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one has a molecular weight of 517.70 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methylamino)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 24951073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).