[(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-d]pyrazol-5-yl]methanone

C26H29ClN8OS — CID 11599092

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-d]pyrazol-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-d]pyrazol-5-yl]methanone (PubChem CID 11599092) has the molecular formula C26H29ClN8OS and a molecular weight of 537.09 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-d]pyrazol-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-d]pyrazol-5-yl]methanone
• PubChem CID: 11599092
• Molecular Formula: C26H29ClN8OS
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.19
• 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-d]pyrazol-5-yl]methanone
• SMILES: CN1CCN(C(=O)N2Cc3c(Nc4nc(Cl)nc5ccsc45)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
• InChI: InChI=1S/C26H29ClN8OS/c1-26(2)21-18(22(32-31-21)29-23-20-19(9-12-37-20)28-24(27)30-23)15-35(26)25(36)34-11-10-33(3)14-17(34)13-16-7-5-4-6-8-16/h4-9,12,17H,10-11,13-15H2,1-3H3,(H2,28,29,30,31,32)/t17-/m0/s1
• InChIKey: ZBEYISOSYNXIMK-KRWDZBQOSA-N
• XLogP: 4.84
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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-d]pyrazol-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-d]pyrazol-5-yl]methanone (CID 11599092) 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-d]pyrazol-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-d]pyrazol-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-d]pyrazol-5-yl]methanone is CN1CCN(C(=O)N2Cc3c(Nc4nc(Cl)nc5ccsc45)n[nH]c3C2(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-d]pyrazol-5-yl]methanone?

The InChIKey is ZBEYISOSYNXIMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29ClN8OS/c1-26(2)21-18(22(32-31-21)29-23-20-19(9-12-37-20)28-24(27)30-23)15-35(26)25(36)34-11-10-33(3)14-17(34)13-16-7-5-4-6-8-16/h4-9,12,17H,10-11,13-15H2,1-3H3,(H2,28,29,30,31,32)/t17-/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-d]pyrazol-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-d]pyrazol-5-yl]methanone has a molecular weight of 537.09 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 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-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 11599092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).