4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide

C23H29N7O3 — CID 46240946

IUPAC4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
SMILESCCCN(C)C(=O)c1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C23H29N7O3/c1-3-9-28(2)22(32)19-26-18(24)17-20(27-19)30(23(33)21(31)25-17)14-16-8-6-7-15(12-16)13-29-10-4-5-11-29/h6-8,12H,3-5,9-11,13-14H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyIBAWSPLNDVIBPJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.19
Rot. Bonds7

About 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide

4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide (PubChem CID 46240946) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
PubChem CID46240946
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
SMILESCCCN(C)C(=O)c1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C23H29N7O3/c1-3-9-28(2)22(32)19-26-18(24)17-20(27-19)30(23(33)21(31)25-17)14-16-8-6-7-15(12-16)13-29-10-4-5-11-29/h6-8,12H,3-5,9-11,13-14H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyIBAWSPLNDVIBPJ-UHFFFAOYSA-N
XLogP1.19
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The IUPAC name of 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide (CID 46240946) is 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide.
What is the SMILES notation for 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The canonical SMILES for 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide is CCCN(C)C(=O)c1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The InChIKey is IBAWSPLNDVIBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-3-9-28(2)22(32)19-26-18(24)17-20(27-19)30(23(33)21(31)25-17)14-16-8-6-7-15(12-16)13-29-10-4-5-11-29/h6-8,12H,3-5,9-11,13-14H2,1-2H3,(H,25,31)(H2,24,26,27).
What are the key properties of 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide is sourced from PubChem (CID 46240946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).