[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C27H30ClN7OS — CID 159163716

About [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 159163716) has the molecular formula C27H30ClN7OS and a molecular weight of 536.11 g/mol. Its IUPAC name is [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• PubChem CID: 159163716
• Molecular Formula: C27H30ClN7OS
• Molecular Weight: 536.11 g/mol
• Exact Mass: 535.19
• IUPAC Name: [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• SMILES: CN1CCN(C(=O)N2CC3=C(CN=C3Nc3nc(Cl)nc4ccsc34)C2(C)C)[C@@H](Cc2ccccc2)C1
• InChI: InChI=1S/C27H30ClN7OS/c1-27(2)20-14-29-23(31-24-22-21(9-12-37-22)30-25(28)32-24)19(20)16-35(27)26(36)34-11-10-33(3)15-18(34)13-17-7-5-4-6-8-17/h4-9,12,18H,10-11,13-16H2,1-3H3,(H,29,30,31,32)/t18-/m0/s1
• InChIKey: YLNDPWJHXIKZMO-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.11
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The IUPAC name of [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 159163716) is [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

What is the SMILES notation for [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The canonical SMILES for [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone is CN1CCN(C(=O)N2CC3=C(CN=C3Nc3nc(Cl)nc4ccsc34)C2(C)C)[C@@H](Cc2ccccc2)C1.

What is the InChIKey of [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The InChIKey is YLNDPWJHXIKZMO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30ClN7OS/c1-27(2)20-14-29-23(31-24-22-21(9-12-37-22)30-25(28)32-24)19(20)16-35(27)26(36)34-11-10-33(3)15-18(34)13-17-7-5-4-6-8-17/h4-9,12,18H,10-11,13-16H2,1-3H3,(H,29,30,31,32)/t18-/m0/s1.

What are the key properties of [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 536.11 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 159163716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).