piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone

C29H33N5O2S — CID 59495054

About piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone

piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone (PubChem CID 59495054) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
• PubChem CID: 59495054
• Molecular Formula: C29H33N5O2S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.24
• IUPAC Name: piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
• SMILES: O=C(c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)N1CCCCC1
• InChI: InChI=1S/C29H33N5O2S/c35-29(33-13-5-2-6-14-33)27-17-23(21-37-27)26-19-31-34-20-24(18-30-28(26)34)22-7-9-25(10-8-22)36-16-15-32-11-3-1-4-12-32/h7-10,17-21H,1-6,11-16H2
• InChIKey: KOJWZSQVXWDXGC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?

The IUPAC name of piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone (CID 59495054) is piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone.

What is the SMILES notation for piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?

The canonical SMILES for piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone is O=C(c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)N1CCCCC1.

What is the InChIKey of piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?

The InChIKey is KOJWZSQVXWDXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c35-29(33-13-5-2-6-14-33)27-17-23(21-37-27)26-19-31-34-20-24(18-30-28(26)34)22-7-9-25(10-8-22)36-16-15-32-11-3-1-4-12-32/h7-10,17-21H,1-6,11-16H2.

What are the key properties of piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone?

piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone has a molecular weight of 515.68 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-1-yl-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 59495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).