(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine

C27H33ClF2N4S — CID 155379633

IUPAC(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine
SMILES[H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CC)CN2C(C2SC=CN2C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C27H33ClF2N4S/c1-4-18-14-23-24(22(31)9-7-5-6-8-17(2)29)25(20-11-10-19(30)15-21(20)28)32-26(34(23)16-18)27-33(3)12-13-35-27/h7,9-13,15,17-18,25,27,31H,4-6,8,14,16H2,1-3H3/b9-7-,31-22+/t17?,18-,25-,27?/m0/s1
InChIKeyFEYKYFLFRXGNFY-OIDNQXKWSA-N
MW519.11 g/mol
LogP7.50
Rot. Bonds9

About (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine

(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine (PubChem CID 155379633) has the molecular formula C27H33ClF2N4S and a molecular weight of 519.11 g/mol. Its IUPAC name is (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine
PubChem CID155379633
Molecular FormulaC27H33ClF2N4S
Molecular Weight519.11 g/mol
Exact Mass518.21
IUPAC Name(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine
SMILES[H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CC)CN2C(C2SC=CN2C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C27H33ClF2N4S/c1-4-18-14-23-24(22(31)9-7-5-6-8-17(2)29)25(20-11-10-19(30)15-21(20)28)32-26(34(23)16-18)27-33(3)12-13-35-27/h7,9-13,15,17-18,25,27,31H,4-6,8,14,16H2,1-3H3/b9-7-,31-22+/t17?,18-,25-,27?/m0/s1
InChIKeyFEYKYFLFRXGNFY-OIDNQXKWSA-N
XLogP7.50
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine?
The IUPAC name of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine (CID 155379633) is (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine.
What is the SMILES notation for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine?
The canonical SMILES for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine is [H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CC)CN2C(C2SC=CN2C)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine?
The InChIKey is FEYKYFLFRXGNFY-OIDNQXKWSA-N. The full InChI is InChI=1S/C27H33ClF2N4S/c1-4-18-14-23-24(22(31)9-7-5-6-8-17(2)29)25(20-11-10-19(30)15-21(20)28)32-26(34(23)16-18)27-33(3)12-13-35-27/h7,9-13,15,17-18,25,27,31H,4-6,8,14,16H2,1-3H3/b9-7-,31-22+/t17?,18-,25-,27?/m0/s1.
What are the key properties of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine?
(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine has a molecular weight of 519.11 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-ethyl-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-7-fluorooct-2-en-1-imine is sourced from PubChem (CID 155379633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).