3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C30H25BrClN5 — CID 89058070

About 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89058070) has the molecular formula C30H25BrClN5 and a molecular weight of 570.92 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 89058070
• Molecular Formula: C30H25BrClN5
• Molecular Weight: 570.92 g/mol
• Exact Mass: 569.10
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1Cc2ccccc2C1
• InChI: InChI=1S/C30H25BrClN5/c1-19(23-14-21-8-2-3-9-22(21)15-23)35-24-10-6-7-20(13-24)17-33-29-16-28(25-11-4-5-12-27(25)32)36-30-26(31)18-34-37(29)30/h2-13,16,18,23,33,35H,1,14-15,17H2
• InChIKey: QWJCPEBYTGJPOJ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.92
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 89058070) is 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is C=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1Cc2ccccc2C1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is QWJCPEBYTGJPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrClN5/c1-19(23-14-21-8-2-3-9-22(21)15-23)35-24-10-6-7-20(13-24)17-33-29-16-28(25-11-4-5-12-27(25)32)36-30-26(31)18-34-37(29)30/h2-13,16,18,23,33,35H,1,14-15,17H2.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 570.92 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89058070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).