(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

C27H30ClF2N3S — CID 155379965

IUPAC(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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(C)C=C)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C27H30ClF2N3S/c1-4-16(2)18-13-23-25(22(31)8-5-7-17(3)29)26(20-11-10-19(30)14-21(20)28)32-27(33(23)15-18)24-9-6-12-34-24/h4-6,8,10-12,14,16-18,24,26,31H,1,7,9,13,15H2,2-3H3/b8-5-,31-22+/t16?,17?,18-,24?,26-/m0/s1
InChIKeyOWVCTRQDIWRETP-BOIMGMABSA-N
MW502.07 g/mol
LogP7.67
Rot. Bonds8

About (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (PubChem CID 155379965) has the molecular formula C27H30ClF2N3S and a molecular weight of 502.07 g/mol. Its IUPAC name is (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
PubChem CID155379965
Molecular FormulaC27H30ClF2N3S
Molecular Weight502.07 g/mol
Exact Mass501.18
IUPAC Name(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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(C)C=C)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C27H30ClF2N3S/c1-4-16(2)18-13-23-25(22(31)8-5-7-17(3)29)26(20-11-10-19(30)14-21(20)28)32-27(33(23)15-18)24-9-6-12-34-24/h4-6,8,10-12,14,16-18,24,26,31H,1,7,9,13,15H2,2-3H3/b8-5-,31-22+/t16?,17?,18-,24?,26-/m0/s1
InChIKeyOWVCTRQDIWRETP-BOIMGMABSA-N
XLogP7.67
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.07
LogP ≤ 57.67
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'}

Analyze (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
CID 145233485
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
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
(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
(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(oxan-4-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155379768
3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155379800
2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine
CID 155379809

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (CID 155379965) is (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-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(C)C=C)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The InChIKey is OWVCTRQDIWRETP-BOIMGMABSA-N. The full InChI is InChI=1S/C27H30ClF2N3S/c1-4-16(2)18-13-23-25(22(31)8-5-7-17(3)29)26(20-11-10-19(30)14-21(20)28)32-27(33(23)15-18)24-9-6-12-34-24/h4-6,8,10-12,14,16-18,24,26,31H,1,7,9,13,15H2,2-3H3/b8-5-,31-22+/t16?,17?,18-,24?,26-/m0/s1.
What are the key properties of (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine has a molecular weight of 502.07 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is sourced from PubChem (CID 155379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).