(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide

C23H27N5O4 — CID 146610364

IUPAC(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide
SMILESCNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1NCC(O)C=O
InChIInChI=1S/C23H27N5O4/c1-14-18(17-5-4-6-19(24)22(17)32-14)12-28(3)21(31)8-7-15-9-20(23(25-2)27-10-15)26-11-16(30)13-29/h4-10,13,16,26,30H,11-12,24H2,1-3H3,(H,25,27)/b8-7+
InChIKeyJZWBUPOSKYYAQF-BQYQJAHWSA-N
MW437.50 g/mol
LogP2.40
Rot. Bonds9

About (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide

(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide (PubChem CID 146610364) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide
PubChem CID146610364
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide
SMILESCNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1NCC(O)C=O
InChIInChI=1S/C23H27N5O4/c1-14-18(17-5-4-6-19(24)22(17)32-14)12-28(3)21(31)8-7-15-9-20(23(25-2)27-10-15)26-11-16(30)13-29/h4-10,13,16,26,30H,11-12,24H2,1-3H3,(H,25,27)/b8-7+
InChIKeyJZWBUPOSKYYAQF-BQYQJAHWSA-N
XLogP2.40
TPSA133.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide (CID 146610364) is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide is CNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1NCC(O)C=O.
What is the InChIKey of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide?
The InChIKey is JZWBUPOSKYYAQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14-18(17-5-4-6-19(24)22(17)32-14)12-28(3)21(31)8-7-15-9-20(23(25-2)27-10-15)26-11-16(30)13-29/h4-10,13,16,26,30H,11-12,24H2,1-3H3,(H,25,27)/b8-7+.
What are the key properties of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide?
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide is sourced from PubChem (CID 146610364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).