N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide

C22H24N8O — CID 70696865

IUPACN-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C22H24N8O/c1-15(31)26-18-6-5-16-7-10-29(19(16)11-18)21-12-20(24-8-4-9-28(2)3)30-22(27-21)17(13-23)14-25-30/h5-7,10-12,14,24H,4,8-9H2,1-3H3,(H,26,31)
InChIKeyLGAQZKSRZOPELW-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.87
Rot. Bonds7

About N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide

N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide (PubChem CID 70696865) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
PubChem CID70696865
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C22H24N8O/c1-15(31)26-18-6-5-16-7-10-29(19(16)11-18)21-12-20(24-8-4-9-28(2)3)30-22(27-21)17(13-23)14-25-30/h5-7,10-12,14,24H,4,8-9H2,1-3H3,(H,26,31)
InChIKeyLGAQZKSRZOPELW-UHFFFAOYSA-N
XLogP2.87
TPSA103.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The IUPAC name of N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide (CID 70696865) is N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide.
What is the SMILES notation for N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The canonical SMILES for N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide is CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1.
What is the InChIKey of N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The InChIKey is LGAQZKSRZOPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-15(31)26-18-6-5-16-7-10-29(19(16)11-18)21-12-20(24-8-4-9-28(2)3)30-22(27-21)17(13-23)14-25-30/h5-7,10-12,14,24H,4,8-9H2,1-3H3,(H,26,31).
What are the key properties of N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide has a molecular weight of 416.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-cyano-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide is sourced from PubChem (CID 70696865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).