[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate

C22H28N6O3 — CID 175111264

IUPAC[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
SMILESCCCCOc1nc(OC(N)=O)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C22H28N6O3/c1-2-3-12-30-22-25-19-18(20(26-22)31-21(23)29)13-24-28(19)15-17-8-6-16(7-9-17)14-27-10-4-5-11-27/h6-9,13H,2-5,10-12,14-15H2,1H3,(H2,23,29)
InChIKeyGVWQVUHGWLMHKA-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.11
Rot. Bonds9

About [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate

[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate (PubChem CID 175111264) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate.

Molecular Properties

Compound Name[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
PubChem CID175111264
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
SMILESCCCCOc1nc(OC(N)=O)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C22H28N6O3/c1-2-3-12-30-22-25-19-18(20(26-22)31-21(23)29)13-24-28(19)15-17-8-6-16(7-9-17)14-27-10-4-5-11-27/h6-9,13H,2-5,10-12,14-15H2,1H3,(H2,23,29)
InChIKeyGVWQVUHGWLMHKA-UHFFFAOYSA-N
XLogP3.11
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate?
The IUPAC name of [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate (CID 175111264) is [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate.
What is the SMILES notation for [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate?
The canonical SMILES for [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate is CCCCOc1nc(OC(N)=O)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate?
The InChIKey is GVWQVUHGWLMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-2-3-12-30-22-25-19-18(20(26-22)31-21(23)29)13-24-28(19)15-17-8-6-16(7-9-17)14-27-10-4-5-11-27/h6-9,13H,2-5,10-12,14-15H2,1H3,(H2,23,29).
What are the key properties of [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate?
[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate has a molecular weight of 424.51 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate is sourced from PubChem (CID 175111264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).