1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide

C18H27N7O — CID 53181400

IUPAC1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide
SMILESCn1ncc2c(N3CCCC3)nc(C(=O)NCCCN3CCCC3)nc21
InChIInChI=1S/C18H27N7O/c1-23-16-14(13-20-23)17(25-11-4-5-12-25)22-15(21-16)18(26)19-7-6-10-24-8-2-3-9-24/h13H,2-12H2,1H3,(H,19,26)
InChIKeyNJUDOUKWHYXPQL-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.18
Rot. Bonds6

About 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide

1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide (PubChem CID 53181400) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide
PubChem CID53181400
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide
SMILESCn1ncc2c(N3CCCC3)nc(C(=O)NCCCN3CCCC3)nc21
InChIInChI=1S/C18H27N7O/c1-23-16-14(13-20-23)17(25-11-4-5-12-25)22-15(21-16)18(26)19-7-6-10-24-8-2-3-9-24/h13H,2-12H2,1H3,(H,19,26)
InChIKeyNJUDOUKWHYXPQL-UHFFFAOYSA-N
XLogP1.18
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide (CID 53181400) is 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide is Cn1ncc2c(N3CCCC3)nc(C(=O)NCCCN3CCCC3)nc21.
What is the InChIKey of 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide?
The InChIKey is NJUDOUKWHYXPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-23-16-14(13-20-23)17(25-11-4-5-12-25)22-15(21-16)18(26)19-7-6-10-24-8-2-3-9-24/h13H,2-12H2,1H3,(H,19,26).
What are the key properties of 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide?
1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrrolidin-1-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53181400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).