[4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid

C48H42Cl2N14O3S2 — CID 158756983

About [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid

[4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid (PubChem CID 158756983) has the molecular formula C48H42Cl2N14O3S2 and a molecular weight of 998.00 g/mol. Its IUPAC name is [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid
• PubChem CID: 158756983
• Molecular Formula: C48H42Cl2N14O3S2
• Molecular Weight: 998.00 g/mol
• Exact Mass: 996.24
• IUPAC Name: [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid
• SMILES: Nc1c(Cl)c(N2CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Cl)c(N2CCNCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C(O)c1cccs1
• InChI: InChI=1S/C24H20ClN7OS.C19H18ClN7.C5H4O2S/c25-20-21(26)32-22(17(14-28-32)16-12-15-4-1-2-5-18(15)27-13-16)29-23(20)30-7-9-31(10-8-30)24(33)19-6-3-11-34-19;20-16-17(21)27-18(25-19(16)26-7-5-22-6-8-26)14(11-24-27)13-9-12-3-1-2-4-15(12)23-10-13;6-5(7)4-2-1-3-8-4/h1-6,11-14H,7-10,26H2;1-4,9-11,22H,5-8,21H2;1-3H,(H,6,7)
• InChIKey: IOEQRMVEMVKILU-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 214.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.00
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The IUPAC name of [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid (CID 158756983) is [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid.

What is the SMILES notation for [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The canonical SMILES for [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid is Nc1c(Cl)c(N2CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Cl)c(N2CCNCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C(O)c1cccs1.

What is the InChIKey of [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The InChIKey is IOEQRMVEMVKILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7OS.C19H18ClN7.C5H4O2S/c25-20-21(26)32-22(17(14-28-32)16-12-15-4-1-2-5-18(15)27-13-16)29-23(20)30-7-9-31(10-8-30)24(33)19-6-3-11-34-19;20-16-17(21)27-18(25-19(16)26-7-5-22-6-8-26)14(11-24-27)13-9-12-3-1-2-4-15(12)23-10-13;6-5(7)4-2-1-3-8-4/h1-6,11-14H,7-10,26H2;1-4,9-11,22H,5-8,21H2;1-3H,(H,6,7).

What are the key properties of [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

[4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid has a molecular weight of 998.00 g/mol, XLogP of 8.24, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;6-chloro-5-piperazin-1-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid is sourced from PubChem (CID 158756983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).