4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one

C22H30N6O2 — CID 73334259

IUPAC4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)NC(Cc1cccc(CN3CCCC3)c1)C(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-11-30-22-26-19(23)18-20(27-22)24-17(21(29)25-18)13-15-7-6-8-16(12-15)14-28-9-4-5-10-28/h6-8,12,17H,2-5,9-11,13-14H2,1H3,(H,25,29)(H3,23,24,26,27)
InChIKeyNKIMCZAXDODBGZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.81
Rot. Bonds8

About 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one

4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 73334259) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one
PubChem CID73334259
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)NC(Cc1cccc(CN3CCCC3)c1)C(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-11-30-22-26-19(23)18-20(27-22)24-17(21(29)25-18)13-15-7-6-8-16(12-15)14-28-9-4-5-10-28/h6-8,12,17H,2-5,9-11,13-14H2,1H3,(H,25,29)(H3,23,24,26,27)
InChIKeyNKIMCZAXDODBGZ-UHFFFAOYSA-N
XLogP2.81
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
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 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one (CID 73334259) is 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one is CCCCOc1nc(N)c2c(n1)NC(Cc1cccc(CN3CCCC3)c1)C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is NKIMCZAXDODBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-3-11-30-22-26-19(23)18-20(27-22)24-17(21(29)25-18)13-15-7-6-8-16(12-15)14-28-9-4-5-10-28/h6-8,12,17H,2-5,9-11,13-14H2,1H3,(H,25,29)(H3,23,24,26,27).
What are the key properties of 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one?
4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 410.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 73334259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).