[4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C30H39N7O4S2 — CID 164619463

About [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164619463) has the molecular formula C30H39N7O4S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 164619463
• Molecular Formula: C30H39N7O4S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.25
• IUPAC Name: [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: C=CS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1
• InChI: InChI=1S/C30H39N7O4S2/c1-4-43(39,40)37-18-16-35(17-19-37)27-25-20-26(42-28(25)32-30(31-27)41-21-24-6-5-11-34(24)3)22-7-9-23(10-8-22)29(38)36-14-12-33(2)13-15-36/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1
• InChIKey: AHRMNJKZEYUHGB-XMMPIXPASA-N
• XLogP: 2.81
• TPSA: 102.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164619463) is [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is C=CS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1.

What is the InChIKey of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is AHRMNJKZEYUHGB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H39N7O4S2/c1-4-43(39,40)37-18-16-35(17-19-37)27-25-20-26(42-28(25)32-30(31-27)41-21-24-6-5-11-34(24)3)22-7-9-23(10-8-22)29(38)36-14-12-33(2)13-15-36/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1.

What are the key properties of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 625.82 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164619463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).