N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide

C24H20BrClN6O — CID 21067752

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide
SMILESO=C(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H20BrClN6O/c25-18-14-30-32-22(12-21(31-23(18)32)16-7-1-3-8-19(16)26)27-10-5-11-28-24(33)17-13-29-20-9-4-2-6-15(17)20/h1-4,6-9,12-14,27,29H,5,10-11H2,(H,28,33)
InChIKeyYAQYYYQBYRBHLM-UHFFFAOYSA-N
MW523.82 g/mol
LogP5.53
Rot. Bonds7

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide (PubChem CID 21067752) has the molecular formula C24H20BrClN6O and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide
PubChem CID21067752
Molecular FormulaC24H20BrClN6O
Molecular Weight523.82 g/mol
Exact Mass522.06
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide
SMILESO=C(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H20BrClN6O/c25-18-14-30-32-22(12-21(31-23(18)32)16-7-1-3-8-19(16)26)27-10-5-11-28-24(33)17-13-29-20-9-4-2-6-15(17)20/h1-4,6-9,12-14,27,29H,5,10-11H2,(H,28,33)
InChIKeyYAQYYYQBYRBHLM-UHFFFAOYSA-N
XLogP5.53
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide (CID 21067752) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide is O=C(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c[nH]c2ccccc12.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide?
The InChIKey is YAQYYYQBYRBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN6O/c25-18-14-30-32-22(12-21(31-23(18)32)16-7-1-3-8-19(16)26)27-10-5-11-28-24(33)17-13-29-20-9-4-2-6-15(17)20/h1-4,6-9,12-14,27,29H,5,10-11H2,(H,28,33).
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide has a molecular weight of 523.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 21067752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).