(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine

C21H31FN4 — CID 138666493

IUPAC(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine
SMILESC=N/C(C)=C(\C)C(=C(C)C)C(F)(NCc1cc(C(C)C)ncn1)C1CC1
InChIInChI=1S/C21H31FN4/c1-13(2)19-10-18(24-12-25-19)11-26-21(22,17-8-9-17)20(14(3)4)15(5)16(6)23-7/h10,12-13,17,26H,7-9,11H2,1-6H3/b16-15+
InChIKeyWKMAYBQAAVERGN-FOCLMDBBSA-N
MW358.51 g/mol
LogP5.10
Rot. Bonds8

About (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine

(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine (PubChem CID 138666493) has the molecular formula C21H31FN4 and a molecular weight of 358.51 g/mol. Its IUPAC name is (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine
PubChem CID138666493
Molecular FormulaC21H31FN4
Molecular Weight358.51 g/mol
Exact Mass358.25
IUPAC Name(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine
SMILESC=N/C(C)=C(\C)C(=C(C)C)C(F)(NCc1cc(C(C)C)ncn1)C1CC1
InChIInChI=1S/C21H31FN4/c1-13(2)19-10-18(24-12-25-19)11-26-21(22,17-8-9-17)20(14(3)4)15(5)16(6)23-7/h10,12-13,17,26H,7-9,11H2,1-6H3/b16-15+
InChIKeyWKMAYBQAAVERGN-FOCLMDBBSA-N
XLogP5.10
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine (CID 138666493) is (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine is C=N/C(C)=C(\C)C(=C(C)C)C(F)(NCc1cc(C(C)C)ncn1)C1CC1.
What is the InChIKey of (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine?
The InChIKey is WKMAYBQAAVERGN-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H31FN4/c1-13(2)19-10-18(24-12-25-19)11-26-21(22,17-8-9-17)20(14(3)4)15(5)16(6)23-7/h10,12-13,17,26H,7-9,11H2,1-6H3/b16-15+.
What are the key properties of (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine?
(E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine has a molecular weight of 358.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-1-fluoro-3-methyl-4-(methylideneamino)-2-propan-2-ylidene-N-[(6-propan-2-ylpyrimidin-4-yl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 138666493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).