Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid

C₇₅H₅₉Br₃N₁₈O₄S₃ — CID 158619567

About Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid

Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid (PubChem CID 158619567) has the molecular formula C₇₅H₅₉Br₃N₁₈O₄S₃ and a molecular weight of 1612.33 g/mol. Its IUPAC name is bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid
• PubChem CID: 158619567
• Molecular Formula: C₇₅H₅₉Br₃N₁₈O₄S₃
• Molecular Weight: 1612.33 g/mol
• Exact Mass: 1608.17
• IUPAC Name: bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid
• SMILES: Nc1c(Br)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2=CCNCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C(O)c1cccs1
• InChI: InChI=1S/2C25H19BrN6OS.C20H17BrN6.C5H4O2S/c2*26-21-22(15-7-9-31(10-8-15)25(33)20-6-3-11-34-20)30-24-18(14-29-32(24)23(21)27)17-12-16-4-1-2-5-19(16)28-13-17;21-17-18(12-5-7-23-8-6-12)26-20-15(11-25-27(20)19(17)22)14-9-13-3-1-2-4-16(13)24-10-14;6-5(7)4-2-1-3-8-4/h2*1-7,11-14H,8-10,27H2;1-5,9-11,23H,6-8,22H2;1-3H,(H,6,7)
• InChIKey: HXVFACJRPJDKEX-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 297.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.33
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The IUPAC name of Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid (CID 158619567) is bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid.

What is the SMILES notation for Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The canonical SMILES for Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid is Nc1c(Br)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2=CCNCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C(O)c1cccs1.

What is the InChIKey of Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

The InChIKey is HXVFACJRPJDKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19BrN6OS.C20H17BrN6.C5H4O2S/c2*26-21-22(15-7-9-31(10-8-15)25(33)20-6-3-11-34-20)30-24-18(14-29-32(24)23(21)27)17-12-16-4-1-2-5-19(16)28-13-17;21-17-18(12-5-7-23-8-6-12)26-20-15(11-25-27(20)19(17)22)14-9-13-3-1-2-4-16(13)24-10-14;6-5(7)4-2-1-3-8-4/h2*1-7,11-14H,8-10,27H2;1-5,9-11,23H,6-8,22H2;1-3H,(H,6,7).

What are the key properties of Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid?

Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid has a molecular weight of 1612.33 g/mol, XLogP of 15.67, 9 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Bis([4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone);6-bromo-3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;thiophene-2-carboxylic acid is sourced from PubChem (CID 158619567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158619567 — identifiers, structure, computed properties (public domain)

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