(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

C25H28ClFN4S — CID 155379685

IUPAC(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
SMILES[H]/N=C(\C=C/C)C1=C2C[C@H](C(C)C=C)CN2C(C2SC=CN2C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H28ClFN4S/c1-5-7-20(28)22-21-12-16(15(3)6-2)14-31(21)24(25-30(4)10-11-32-25)29-23(22)18-9-8-17(27)13-19(18)26/h5-11,13,15-16,23,25,28H,2,12,14H2,1,3-4H3/b7-5-,28-20+/t15?,16-,23-,25?/m0/s1
InChIKeyKBOVERLIXSJQJD-YIQZDEGMSA-N
MW471.05 g/mol
LogP6.40
Rot. Bonds6

About (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

(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 (PubChem CID 155379685) has the molecular formula C25H28ClFN4S and a molecular weight of 471.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155379685
Molecular FormulaC25H28ClFN4S
Molecular Weight471.05 g/mol
Exact Mass470.17
IUPAC Name(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
SMILES[H]/N=C(\C=C/C)C1=C2C[C@H](C(C)C=C)CN2C(C2SC=CN2C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H28ClFN4S/c1-5-7-20(28)22-21-12-16(15(3)6-2)14-31(21)24(25-30(4)10-11-32-25)29-23(22)18-9-8-17(27)13-19(18)26/h5-11,13,15-16,23,25,28H,2,12,14H2,1,3-4H3/b7-5-,28-20+/t15?,16-,23-,25?/m0/s1
InChIKeyKBOVERLIXSJQJD-YIQZDEGMSA-N
XLogP6.40
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C=C/C)C1=C2C[C@H](C(C)C=C)CN2C(C2SC=CN2C)=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-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]but-2-en-1-imine?
The InChIKey is KBOVERLIXSJQJD-YIQZDEGMSA-N. The full InChI is InChI=1S/C25H28ClFN4S/c1-5-7-20(28)22-21-12-16(15(3)6-2)14-31(21)24(25-30(4)10-11-32-25)29-23(22)18-9-8-17(27)13-19(18)26/h5-11,13,15-16,23,25,28H,2,12,14H2,1,3-4H3/b7-5-,28-20+/t15?,16-,23-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.05 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methyl-2H-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]but-2-en-1-imine is sourced from PubChem (CID 155379685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).