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

C26H28ClF2N3S — CID 155379897

IUPAC(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](C)CN2C(C2SC=CCC2=C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H28ClF2N3S/c1-15-12-22-23(21(30)8-4-7-17(3)28)24(19-10-9-18(29)13-20(19)27)31-26(32(22)14-15)25-16(2)6-5-11-33-25/h4-5,8-11,13,15,17,24-25,30H,2,6-7,12,14H2,1,3H3/b8-4-,30-21+/t15-,17?,24-,25?/m0/s1
InChIKeyMVKSMRNLCKQMOQ-XKSOURGMSA-N
MW488.05 g/mol
LogP7.43
Rot. Bonds6

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

(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (PubChem CID 155379897) has the molecular formula C26H28ClF2N3S and a molecular weight of 488.05 g/mol. Its IUPAC name is (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
PubChem CID155379897
Molecular FormulaC26H28ClF2N3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Name(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](C)CN2C(C2SC=CCC2=C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H28ClF2N3S/c1-15-12-22-23(21(30)8-4-7-17(3)28)24(19-10-9-18(29)13-20(19)27)31-26(32(22)14-15)25-16(2)6-5-11-33-25/h4-5,8-11,13,15,17,24-25,30H,2,6-7,12,14H2,1,3H3/b8-4-,30-21+/t15-,17?,24-,25?/m0/s1
InChIKeyMVKSMRNLCKQMOQ-XKSOURGMSA-N
XLogP7.43
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
CID 145233485
N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine
CID 155375042
4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155375048
(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one
CID 155375050
N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155375065
[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate
CID 155375068
(3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155379600
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 155379613
2-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(Z)-5-fluorohex-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methoxy]ethanol
CID 155379616
(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
(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]but-2-en-1-imine
CID 155379685
(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 155379741

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The IUPAC name of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (CID 155379897) is (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.
What is the SMILES notation for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The canonical SMILES for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is [H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](C)CN2C(C2SC=CCC2=C)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The InChIKey is MVKSMRNLCKQMOQ-XKSOURGMSA-N. The full InChI is InChI=1S/C26H28ClF2N3S/c1-15-12-22-23(21(30)8-4-7-17(3)28)24(19-10-9-18(29)13-20(19)27)31-26(32(22)14-15)25-16(2)6-5-11-33-25/h4-5,8-11,13,15,17,24-25,30H,2,6-7,12,14H2,1,3H3/b8-4-,30-21+/t15-,17?,24-,25?/m0/s1.
What are the key properties of (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine has a molecular weight of 488.05 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is sourced from PubChem (CID 155379897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).