4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide

C21H28N6O4 — CID 167038748

IUPAC4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide
SMILESCN(N)c1cncc(C(=O)Nc2cc3c(cc2N2CCOCC2)OC(C)(CO)C3)c1N
InChIInChI=1S/C21H28N6O4/c1-21(12-28)9-13-7-15(16(8-18(13)31-21)27-3-5-30-6-4-27)25-20(29)14-10-24-11-17(19(14)22)26(2)23/h7-8,10-11,28H,3-6,9,12,23H2,1-2H3,(H2,22,24)(H,25,29)
InChIKeyCGWZAWBNHCIEPG-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.75
Rot. Bonds5

About 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide

4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide (PubChem CID 167038748) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide
PubChem CID167038748
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide
SMILESCN(N)c1cncc(C(=O)Nc2cc3c(cc2N2CCOCC2)OC(C)(CO)C3)c1N
InChIInChI=1S/C21H28N6O4/c1-21(12-28)9-13-7-15(16(8-18(13)31-21)27-3-5-30-6-4-27)25-20(29)14-10-24-11-17(19(14)22)26(2)23/h7-8,10-11,28H,3-6,9,12,23H2,1-2H3,(H2,22,24)(H,25,29)
InChIKeyCGWZAWBNHCIEPG-UHFFFAOYSA-N
XLogP0.75
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide?
The IUPAC name of 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide (CID 167038748) is 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide is CN(N)c1cncc(C(=O)Nc2cc3c(cc2N2CCOCC2)OC(C)(CO)C3)c1N.
What is the InChIKey of 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide?
The InChIKey is CGWZAWBNHCIEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-21(12-28)9-13-7-15(16(8-18(13)31-21)27-3-5-30-6-4-27)25-20(29)14-10-24-11-17(19(14)22)26(2)23/h7-8,10-11,28H,3-6,9,12,23H2,1-2H3,(H2,22,24)(H,25,29).
What are the key properties of 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide?
4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[amino(methyl)amino]-N-[2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167038748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).