(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine

C26H40FN3OS — CID 155379847

IUPAC(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
SMILESC=CCOCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1
InChIInChI=1S/C26H40FN3OS/c1-7-13-31-18-21-15-24-22(23(28-6)12-10-11-20(5)27)16-29-26(30(24)17-21)25(19(4)9-3)32-14-8-2/h7-8,10,12,14,19-21,25H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,28-23+
InChIKeyBEDSIEQMCGFZMX-JTPMLNHCSA-N
MW461.69 g/mol
LogP6.23
Rot. Bonds13

About (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine

(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine (PubChem CID 155379847) has the molecular formula C26H40FN3OS and a molecular weight of 461.69 g/mol. Its IUPAC name is (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
PubChem CID155379847
Molecular FormulaC26H40FN3OS
Molecular Weight461.69 g/mol
Exact Mass461.29
IUPAC Name(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
SMILESC=CCOCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1
InChIInChI=1S/C26H40FN3OS/c1-7-13-31-18-21-15-24-22(23(28-6)12-10-11-20(5)27)16-29-26(30(24)17-21)25(19(4)9-3)32-14-8-2/h7-8,10,12,14,19-21,25H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,28-23+
InChIKeyBEDSIEQMCGFZMX-JTPMLNHCSA-N
XLogP6.23
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The IUPAC name of (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine (CID 155379847) is (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine.
What is the SMILES notation for (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The canonical SMILES for (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine is C=CCOCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1.
What is the InChIKey of (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The InChIKey is BEDSIEQMCGFZMX-JTPMLNHCSA-N. The full InChI is InChI=1S/C26H40FN3OS/c1-7-13-31-18-21-15-24-22(23(28-6)12-10-11-20(5)27)16-29-26(30(24)17-21)25(19(4)9-3)32-14-8-2/h7-8,10,12,14,19-21,25H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,28-23+.
What are the key properties of (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
(Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine has a molecular weight of 461.69 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-fluoro-N-methyl-1-[1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-6-(prop-2-enoxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine is sourced from PubChem (CID 155379847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).