1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one

C30H34N6OS — CID 157059197

About 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one

1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one (PubChem CID 157059197) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one
• PubChem CID: 157059197
• Molecular Formula: C30H34N6OS
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one
• SMILES: CCC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)nc23)c1
• InChI: InChI=1S/C30H34N6OS/c1-2-26(37)21-7-5-6-20(18-21)25-19-38-28-27(25)33-30(34-29(28)31)32-22-8-10-23(11-9-22)36-16-12-24(13-17-36)35-14-3-4-15-35/h5-11,18-19,24H,2-4,12-17H2,1H3,(H3,31,32,33,34)
• InChIKey: ABCUUTYBQQZZBF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?

The IUPAC name of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one (CID 157059197) is 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?

The canonical SMILES for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one is CCC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)nc23)c1.

What is the InChIKey of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?

The InChIKey is ABCUUTYBQQZZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-2-26(37)21-7-5-6-20(18-21)25-19-38-28-27(25)33-30(34-29(28)31)32-22-8-10-23(11-9-22)36-16-12-24(13-17-36)35-14-3-4-15-35/h5-11,18-19,24H,2-4,12-17H2,1H3,(H3,31,32,33,34).

What are the key properties of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?

1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one has a molecular weight of 526.71 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 157059197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).