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

C44H55N13O7 — CID 134382241

IUPAC4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
SMILESCCCN(C)C(=O)c1nc(Nc2cc(CN3CCCC3)cc(CN3c4nc(OCCOC)nc(N)c4NC(=O)C3O)c2)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C44H55N13O7/c1-4-12-53(2)41(60)36-50-35(33-38(51-36)56(43(62)40(59)48-33)25-28-11-9-10-27(19-28)23-54-13-5-6-14-54)46-31-21-29(24-55-15-7-8-16-55)20-30(22-31)26-57-37-32(47-39(58)42(57)61)34(45)49-44(52-37)64-18-17-63-3/h9-11,19-22,42,61H,4-8,12-18,23-26H2,1-3H3,(H,47,58)(H,48,59)(H2,45,49,52)(H,46,50,51)
InChIKeyJCIBTZPYWLAJHK-UHFFFAOYSA-N
MW878.01 g/mol
LogP2.62
Rot. Bonds17

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

4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide (PubChem CID 134382241) has the molecular formula C44H55N13O7 and a molecular weight of 878.01 g/mol. Its IUPAC name is 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
PubChem CID134382241
Molecular FormulaC44H55N13O7
Molecular Weight878.01 g/mol
Exact Mass877.43
IUPAC Name4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
SMILESCCCN(C)C(=O)c1nc(Nc2cc(CN3CCCC3)cc(CN3c4nc(OCCOC)nc(N)c4NC(=O)C3O)c2)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C44H55N13O7/c1-4-12-53(2)41(60)36-50-35(33-38(51-36)56(43(62)40(59)48-33)25-28-11-9-10-27(19-28)23-54-13-5-6-14-54)46-31-21-29(24-55-15-7-8-16-55)20-30(22-31)26-57-37-32(47-39(58)42(57)61)34(45)49-44(52-37)64-18-17-63-3/h9-11,19-22,42,61H,4-8,12-18,23-26H2,1-3H3,(H,47,58)(H,48,59)(H2,45,49,52)(H,46,50,51)
InChIKeyJCIBTZPYWLAJHK-UHFFFAOYSA-N
XLogP2.62
TPSA242.29 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.01
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide (CID 134382241) is 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-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-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide is CCCN(C)C(=O)c1nc(Nc2cc(CN3CCCC3)cc(CN3c4nc(OCCOC)nc(N)c4NC(=O)C3O)c2)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
The InChIKey is JCIBTZPYWLAJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N13O7/c1-4-12-53(2)41(60)36-50-35(33-38(51-36)56(43(62)40(59)48-33)25-28-11-9-10-27(19-28)23-54-13-5-6-14-54)46-31-21-29(24-55-15-7-8-16-55)20-30(22-31)26-57-37-32(47-39(58)42(57)61)34(45)49-44(52-37)64-18-17-63-3/h9-11,19-22,42,61H,4-8,12-18,23-26H2,1-3H3,(H,47,58)(H,48,59)(H2,45,49,52)(H,46,50,51).
What are the key properties of 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide?
4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide has a molecular weight of 878.01 g/mol, XLogP of 2.62, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide is sourced from PubChem (CID 134382241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).