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

C24H26N8O — CID 70686474

IUPACN-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C24H26N8O/c1-17(33)28-20-6-5-18-7-12-31(21(18)13-20)23-14-22(26-8-4-11-30-9-2-3-10-30)32-24(29-23)19(15-25)16-27-32/h5-7,12-14,16,26H,2-4,8-11H2,1H3,(H,28,33)
InChIKeyCBGDEHATHAAROF-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.40
Rot. Bonds7

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

N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide (PubChem CID 70686474) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
PubChem CID70686474
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC NameN-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C24H26N8O/c1-17(33)28-20-6-5-18-7-12-31(21(18)13-20)23-14-22(26-8-4-11-30-9-2-3-10-30)32-24(29-23)19(15-25)16-27-32/h5-7,12-14,16,26H,2-4,8-11H2,1H3,(H,28,33)
InChIKeyCBGDEHATHAAROF-UHFFFAOYSA-N
XLogP3.40
TPSA103.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.40
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-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The IUPAC name of N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide (CID 70686474) is N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide.
What is the SMILES notation for N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The canonical SMILES for N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide is CC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1.
What is the InChIKey of N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
The InChIKey is CBGDEHATHAAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-17(33)28-20-6-5-18-7-12-31(21(18)13-20)23-14-22(26-8-4-11-30-9-2-3-10-30)32-24(29-23)19(15-25)16-27-32/h5-7,12-14,16,26H,2-4,8-11H2,1H3,(H,28,33).
What are the key properties of N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide?
N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide has a molecular weight of 442.53 g/mol, XLogP of 3.40, 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-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide is sourced from PubChem (CID 70686474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).