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

C25H28ClF2N3S — CID 155380011

IUPAC(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-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=C2CC(CC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H28ClF2N3S/c1-3-16-12-21-23(20(29)7-4-6-15(2)27)24(18-10-9-17(28)13-19(18)26)30-25(31(21)14-16)22-8-5-11-32-22/h4-5,7,9-11,13,15-16,22,24,29H,3,6,8,12,14H2,1-2H3/b7-4-,29-20+/t15?,16?,22?,24-/m0/s1
InChIKeyCYPPDTNRCYAWHQ-UTAXISJBSA-N
MW476.04 g/mol
LogP7.26
Rot. Bonds7

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

(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (PubChem CID 155380011) has the molecular formula C25H28ClF2N3S and a molecular weight of 476.04 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
PubChem CID155380011
Molecular FormulaC25H28ClF2N3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-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=C2CC(CC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H28ClF2N3S/c1-3-16-12-21-23(20(29)7-4-6-15(2)27)24(18-10-9-17(28)13-19(18)26)30-25(31(21)14-16)22-8-5-11-32-22/h4-5,7,9-11,13,15-16,22,24,29H,3,6,8,12,14H2,1-2H3/b7-4-,29-20+/t15?,16?,22?,24-/m0/s1
InChIKeyCYPPDTNRCYAWHQ-UTAXISJBSA-N
XLogP7.26
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The IUPAC name of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (CID 155380011) is (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-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)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The canonical SMILES for (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-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=C2CC(CC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The InChIKey is CYPPDTNRCYAWHQ-UTAXISJBSA-N. The full InChI is InChI=1S/C25H28ClF2N3S/c1-3-16-12-21-23(20(29)7-4-6-15(2)27)24(18-10-9-17(28)13-19(18)26)30-25(31(21)14-16)22-8-5-11-32-22/h4-5,7,9-11,13,15-16,22,24,29H,3,6,8,12,14H2,1-2H3/b7-4-,29-20+/t15?,16?,22?,24-/m0/s1.
What are the key properties of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine has a molecular weight of 476.04 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is sourced from PubChem (CID 155380011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).