N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide

C29H32N6O2S — CID 16903982

About N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide

N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide (PubChem CID 16903982) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
• PubChem CID: 16903982
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
• SMILES: CCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C3c4ccccc4Oc4ccccc43)c2n1
• InChI: InChI=1S/C29H32N6O2S/c1-2-18-38-29-32-26(34-15-8-3-9-16-34)22-19-31-35(27(22)33-29)17-14-30-28(36)25-20-10-4-6-12-23(20)37-24-13-7-5-11-21(24)25/h4-7,10-13,19,25H,2-3,8-9,14-18H2,1H3,(H,30,36)
• InChIKey: IMQSHTFQOBAFSZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide (CID 16903982) is N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide is CCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C3c4ccccc4Oc4ccccc43)c2n1.

What is the InChIKey of N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?

The InChIKey is IMQSHTFQOBAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-2-18-38-29-32-26(34-15-8-3-9-16-34)22-19-31-35(27(22)33-29)17-14-30-28(36)25-20-10-4-6-12-23(20)37-24-13-7-5-11-21(24)25/h4-7,10-13,19,25H,2-3,8-9,14-18H2,1H3,(H,30,36).

What are the key properties of N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?

N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 16903982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).