(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

C22H31N5O — CID 138666187

IUPAC(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C
InChIInChI=1S/C22H31N5O/c1-6-17(20(23-5)27-22(4)9-10-22)19(14(2)3)21(28)26-12-16-11-25-18(13-24-16)15-7-8-15/h11,13,15,27H,5-10,12H2,1-4H3,(H,26,28)/b20-17-
InChIKeyVBRZDCYFSXQCKF-JZJYNLBNSA-N
MW381.52 g/mol
LogP3.77
Rot. Bonds9

About (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (PubChem CID 138666187) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
PubChem CID138666187
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C
InChIInChI=1S/C22H31N5O/c1-6-17(20(23-5)27-22(4)9-10-22)19(14(2)3)21(28)26-12-16-11-25-18(13-24-16)15-7-8-15/h11,13,15,27H,5-10,12H2,1-4H3,(H,26,28)/b20-17-
InChIKeyVBRZDCYFSXQCKF-JZJYNLBNSA-N
XLogP3.77
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (CID 138666187) is (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCc1cnc(C2CC2)cn1)=C(C)C.
What is the InChIKey of (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The InChIKey is VBRZDCYFSXQCKF-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H31N5O/c1-6-17(20(23-5)27-22(4)9-10-22)19(14(2)3)21(28)26-12-16-11-25-18(13-24-16)15-7-8-15/h11,13,15,27H,5-10,12H2,1-4H3,(H,26,28)/b20-17-.
What are the key properties of (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
(3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide has a molecular weight of 381.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138666187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).