methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate

C28H34N8O2S — CID 134303281

About methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 134303281) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
• PubChem CID: 134303281
• Molecular Formula: C28H34N8O2S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.25
• IUPAC Name: methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1Nc1nc(N)nc2ccn(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c12
• InChI: InChI=1S/C28H34N8O2S/c1-33-14-16-35(17-15-33)20-7-11-34(12-8-20)19-3-5-21(6-4-19)36-13-9-22-24(36)26(32-28(29)31-22)30-23-10-18-39-25(23)27(37)38-2/h3-6,9-10,13,18,20H,7-8,11-12,14-17H2,1-2H3,(H3,29,30,31,32)
• InChIKey: PBZVNAMNMDMMKO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 134303281) is methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(N)nc2ccn(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c12.

What is the InChIKey of methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?

The InChIKey is PBZVNAMNMDMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-33-14-16-35(17-15-33)20-7-11-34(12-8-20)19-3-5-21(6-4-19)36-13-9-22-24(36)26(32-28(29)31-22)30-23-10-18-39-25(23)27(37)38-2/h3-6,9-10,13,18,20H,7-8,11-12,14-17H2,1-2H3,(H3,29,30,31,32).

What are the key properties of methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?

methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-amino-5-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 134303281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).