[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone

C30H34N6OS — CID 89135780

About [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone

[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone (PubChem CID 89135780) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
• PubChem CID: 89135780
• Molecular Formula: C30H34N6OS
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.25
• IUPAC Name: [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
• SMILES: C=C1CC(Nc2nccc(-c3ccc(C(=O)N4CCC(c5c[nH]c6ccccc56)CC4)s3)n2)CC(C)(C)N1
• InChI: InChI=1S/C30H34N6OS/c1-19-16-21(17-30(2,3)35-19)33-29-31-13-10-25(34-29)26-8-9-27(38-26)28(37)36-14-11-20(12-15-36)23-18-32-24-7-5-4-6-22(23)24/h4-10,13,18,20-21,32,35H,1,11-12,14-17H2,2-3H3,(H,31,33,34)
• InChIKey: CWSFTTXHLRKSTM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone (CID 89135780) is [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone is C=C1CC(Nc2nccc(-c3ccc(C(=O)N4CCC(c5c[nH]c6ccccc56)CC4)s3)n2)CC(C)(C)N1.

What is the InChIKey of [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone?

The InChIKey is CWSFTTXHLRKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-19-16-21(17-30(2,3)35-19)33-29-31-13-10-25(34-29)26-8-9-27(38-26)28(37)36-14-11-20(12-15-36)23-18-32-24-7-5-4-6-22(23)24/h4-10,13,18,20-21,32,35H,1,11-12,14-17H2,2-3H3,(H,31,33,34).

What are the key properties of [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone?

[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone has a molecular weight of 526.71 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 89135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).