(E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one

C24H23BrClN5OS — CID 70843391

About (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one

(E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one (PubChem CID 70843391) has the molecular formula C24H23BrClN5OS and a molecular weight of 544.91 g/mol. Its IUPAC name is (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one
• PubChem CID: 70843391
• Molecular Formula: C24H23BrClN5OS
• Molecular Weight: 544.91 g/mol
• Exact Mass: 543.05
• IUPAC Name: (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/C1C=CSC1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C24H23BrClN5OS/c25-19-14-27-31-22(13-21(29-24(19)31)18-3-1-2-4-20(18)26)28-17-7-10-30(11-8-17)23(32)6-5-16-9-12-33-15-16/h1-6,9,12-14,16-17,28H,7-8,10-11,15H2/b6-5+
• InChIKey: WHPFQGMLKBLEJR-AATRIKPKSA-N
• XLogP: 5.65
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one (CID 70843391) is (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one is O=C(/C=C/C1C=CSC1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.

What is the InChIKey of (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one?

The InChIKey is WHPFQGMLKBLEJR-AATRIKPKSA-N. The full InChI is InChI=1S/C24H23BrClN5OS/c25-19-14-27-31-22(13-21(29-24(19)31)18-3-1-2-4-20(18)26)28-17-7-10-30(11-8-17)23(32)6-5-16-9-12-33-15-16/h1-6,9,12-14,16-17,28H,7-8,10-11,15H2/b6-5+.

What are the key properties of (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one?

(E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one has a molecular weight of 544.91 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 70843391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).