(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene

C33H52FN7 — CID 144884962

IUPAC(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene
SMILESC=CC(C)F.C=c1nc(C(/C=C\N)=C2/CNC(C)=C2CCC)nc(N2CCNCC2)/c1=C(/C=N/C)C1CCC1.CC
InChIInChI=1S/C27H39N7.C4H7F.C2H6/c1-5-7-21-18(2)31-17-24(21)22(10-11-28)26-32-19(3)25(23(16-29-4)20-8-6-9-20)27(33-26)34-14-12-30-13-15-34;1-3-4(2)5;1-2/h10-11,16,20,30-31H,3,5-9,12-15,17,28H2,1-2,4H3;3-4H,1H2,2H3;1-2H3/b11-10-,24-22-,25-23-,29-16+;;
InChIKeyOEGQTEKCSFDBPU-FFQGDQCDSA-N
MW565.83 g/mol
LogP4.41
Rot. Bonds8

About (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene

(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene (PubChem CID 144884962) has the molecular formula C33H52FN7 and a molecular weight of 565.83 g/mol. Its IUPAC name is (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene.

Molecular Properties

Compound Name(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene
PubChem CID144884962
Molecular FormulaC33H52FN7
Molecular Weight565.83 g/mol
Exact Mass565.43
IUPAC Name(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene
SMILESC=CC(C)F.C=c1nc(C(/C=C\N)=C2/CNC(C)=C2CCC)nc(N2CCNCC2)/c1=C(/C=N/C)C1CCC1.CC
InChIInChI=1S/C27H39N7.C4H7F.C2H6/c1-5-7-21-18(2)31-17-24(21)22(10-11-28)26-32-19(3)25(23(16-29-4)20-8-6-9-20)27(33-26)34-14-12-30-13-15-34;1-3-4(2)5;1-2/h10-11,16,20,30-31H,3,5-9,12-15,17,28H2,1-2,4H3;3-4H,1H2,2H3;1-2H3/b11-10-,24-22-,25-23-,29-16+;;
InChIKeyOEGQTEKCSFDBPU-FFQGDQCDSA-N
XLogP4.41
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.83
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene?
The IUPAC name of (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene (CID 144884962) is (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene.
What is the SMILES notation for (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene?
The canonical SMILES for (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene is C=CC(C)F.C=c1nc(C(/C=C\N)=C2/CNC(C)=C2CCC)nc(N2CCNCC2)/c1=C(/C=N/C)C1CCC1.CC.
What is the InChIKey of (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene?
The InChIKey is OEGQTEKCSFDBPU-FFQGDQCDSA-N. The full InChI is InChI=1S/C27H39N7.C4H7F.C2H6/c1-5-7-21-18(2)31-17-24(21)22(10-11-28)26-32-19(3)25(23(16-29-4)20-8-6-9-20)27(33-26)34-14-12-30-13-15-34;1-3-4(2)5;1-2/h10-11,16,20,30-31H,3,5-9,12-15,17,28H2,1-2,4H3;3-4H,1H2,2H3;1-2H3/b11-10-,24-22-,25-23-,29-16+;;.
What are the key properties of (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene?
(Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene has a molecular weight of 565.83 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-[(5E)-5-(1-cyclobutyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-3-(5-methyl-4-propyl-1,2-dihydropyrrol-3-ylidene)prop-1-en-1-amine;ethane;3-fluorobut-1-ene is sourced from PubChem (CID 144884962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).