4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one

C30H31N7O — CID 166500893

About 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one

4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one (PubChem CID 166500893) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one
• PubChem CID: 166500893
• Molecular Formula: C30H31N7O
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.26
• IUPAC Name: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one
• SMILES: O=c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccc(CN3CCCC3)cc2[nH]1
• InChI: InChI=1S/C30H31N7O/c38-29-16-26(25-8-3-21(15-28(25)34-29)19-35-11-1-2-12-35)27-18-33-37-20-23(17-32-30(27)37)22-4-6-24(7-5-22)36-13-9-31-10-14-36/h3-8,15-18,20,31H,1-2,9-14,19H2,(H,34,38)
• InChIKey: IPPRBMAJDOKHOS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 81.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one?

The IUPAC name of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one (CID 166500893) is 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one.

What is the SMILES notation for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one?

The canonical SMILES for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one is O=c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccc(CN3CCCC3)cc2[nH]1.

What is the InChIKey of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one?

The InChIKey is IPPRBMAJDOKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c38-29-16-26(25-8-3-21(15-28(25)34-29)19-35-11-1-2-12-35)27-18-33-37-20-23(17-32-30(27)37)22-4-6-24(7-5-22)36-13-9-31-10-14-36/h3-8,15-18,20,31H,1-2,9-14,19H2,(H,34,38).

What are the key properties of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one?

4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one has a molecular weight of 505.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one is sourced from PubChem (CID 166500893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).