N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C21H29N5O — CID 138666189

IUPACN-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C
InChIInChI=1S/C21H29N5O/c1-13(2)18(14(3)19(22-5)26-21(4)8-9-21)20(27)25-11-16-10-24-17(12-23-16)15-6-7-15/h10,12,15,26H,5-9,11H2,1-4H3,(H,25,27)/b19-14-
InChIKeyZOXNVZCQAKHWTH-RGEXLXHISA-N
MW367.50 g/mol
LogP3.38
Rot. Bonds8

About N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138666189) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138666189
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C
InChIInChI=1S/C21H29N5O/c1-13(2)18(14(3)19(22-5)26-21(4)8-9-21)20(27)25-11-16-10-24-17(12-23-16)15-6-7-15/h10,12,15,26H,5-9,11H2,1-4H3,(H,25,27)/b19-14-
InChIKeyZOXNVZCQAKHWTH-RGEXLXHISA-N
XLogP3.38
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]but-2-enamide
CID 138665599
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-[4-(5-methylpyrazin-2-yl)piperidin-1-yl]but-2-en-1-one
CID 138666111
(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
CID 138666187
(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine
CID 138666273

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138666189) is N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C.
What is the InChIKey of N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is ZOXNVZCQAKHWTH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H29N5O/c1-13(2)18(14(3)19(22-5)26-21(4)8-9-21)20(27)25-11-16-10-24-17(12-23-16)15-6-7-15/h10,12,15,26H,5-9,11H2,1-4H3,(H,25,27)/b19-14-.
What are the key properties of N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 367.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).