(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide

C20H17N7O2 — CID 155478679

IUPAC(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)NCC#N)ncc2c(N)n1
InChIInChI=1S/C20H17N7O2/c1-12-4-6-23-10-14(12)16-8-13-9-17(25-11-15(13)20(22)26-16)27-19(29)3-2-18(28)24-7-5-21/h2-4,6,8-11H,7H2,1H3,(H2,22,26)(H,24,28)(H,25,27,29)/b3-2+
InChIKeyXSUQHVRRQVVOIH-NSCUHMNNSA-N
MW387.40 g/mol
LogP1.72
Rot. Bonds5

About (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide

(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide (PubChem CID 155478679) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide
PubChem CID155478679
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)NCC#N)ncc2c(N)n1
InChIInChI=1S/C20H17N7O2/c1-12-4-6-23-10-14(12)16-8-13-9-17(25-11-15(13)20(22)26-16)27-19(29)3-2-18(28)24-7-5-21/h2-4,6,8-11H,7H2,1H3,(H2,22,26)(H,24,28)(H,25,27,29)/b3-2+
InChIKeyXSUQHVRRQVVOIH-NSCUHMNNSA-N
XLogP1.72
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide with MolForge

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Related Compounds

(Z)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N'-(1-cyano-2-methylpropan-2-yl)but-2-enediamide
CID 155477820
(E)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-4-(4-cyanopiperidin-1-yl)-4-oxobut-2-enamide
CID 155477816
1-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-[(2S)-2-hydroxypropyl]urea
CID 135349081
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]formamide;cyclopropane
CID 142447667
cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-formylcyclopropane-1-carboxamide
CID 139469052
N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-[2-(3-cyanophenyl)ethyl]oxamide
CID 155477709
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 135344663
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[3-(3-methyl-1,2,4-triazol-1-yl)cyclobutylidene]acetamide
CID 155477902
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 135345211
[(1R,2R)-2-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]methyl acetate
CID 140921107
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[4-(1-methylpyrazol-3-yl)cyclohexylidene]acetamide
CID 155477917
[(3R)-2-oxopyrrolidin-3-yl] N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate
CID 135344703

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide?
The IUPAC name of (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide (CID 155478679) is (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide?
The canonical SMILES for (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide is Cc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)NCC#N)ncc2c(N)n1.
What is the InChIKey of (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide?
The InChIKey is XSUQHVRRQVVOIH-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-12-4-6-23-10-14(12)16-8-13-9-17(25-11-15(13)20(22)26-16)27-19(29)3-2-18(28)24-7-5-21/h2-4,6,8-11H,7H2,1H3,(H2,22,26)(H,24,28)(H,25,27,29)/b3-2+.
What are the key properties of (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide?
(E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide has a molecular weight of 387.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-N-(cyanomethyl)but-2-enediamide is sourced from PubChem (CID 155478679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).