7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide

C24H25N5O4 — CID 122294604

IUPAC7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc4cccc(OC)c4o3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-15-13-21(28-17-7-9-18(31-2)10-8-17)29-24(27-15)26-12-11-25-23(30)20-14-16-5-4-6-19(32-3)22(16)33-20/h4-10,13-14H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBTVDEWLBKSMXMS-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.13
Rot. Bonds9

About 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide

7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 122294604) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide
PubChem CID122294604
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc4cccc(OC)c4o3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-15-13-21(28-17-7-9-18(31-2)10-8-17)29-24(27-15)26-12-11-25-23(30)20-14-16-5-4-6-19(32-3)22(16)33-20/h4-10,13-14H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBTVDEWLBKSMXMS-UHFFFAOYSA-N
XLogP4.13
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324842
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide (CID 122294604) is 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc4cccc(OC)c4o3)n2)cc1.
What is the InChIKey of 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is BTVDEWLBKSMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-13-21(28-17-7-9-18(31-2)10-8-17)29-24(27-15)26-12-11-25-23(30)20-14-16-5-4-6-19(32-3)22(16)33-20/h4-10,13-14H,11-12H2,1-3H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122294604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).