4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C27H28BrFN6O — CID 21066318

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H28BrFN6O/c1-34-14-4-5-20(34)12-13-30-27(36)19-10-8-18(9-11-19)16-31-25-15-24(21-6-2-3-7-23(21)29)33-26-22(28)17-32-35(25)26/h2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36)
InChIKeyKVSLPNYCUHMLDG-UHFFFAOYSA-N
MW551.46 g/mol
LogP5.12
Rot. Bonds8

About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 21066318) has the molecular formula C27H28BrFN6O and a molecular weight of 551.46 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID21066318
Molecular FormulaC27H28BrFN6O
Molecular Weight551.46 g/mol
Exact Mass550.15
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H28BrFN6O/c1-34-14-4-5-20(34)12-13-30-27(36)19-10-8-18(9-11-19)16-31-25-15-24(21-6-2-3-7-23(21)29)33-26-22(28)17-32-35(25)26/h2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36)
InChIKeyKVSLPNYCUHMLDG-UHFFFAOYSA-N
XLogP5.12
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 21066318) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is KVSLPNYCUHMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN6O/c1-34-14-4-5-20(34)12-13-30-27(36)19-10-8-18(9-11-19)16-31-25-15-24(21-6-2-3-7-23(21)29)33-26-22(28)17-32-35(25)26/h2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 551.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 21066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).