(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

C29H34ClF2N3OS — CID 155379768

IUPAC(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
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](CC3CCOCC3)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C29H34ClF2N3OS/c1-18(31)4-2-5-24(33)27-25-15-20(14-19-9-11-36-12-10-19)17-35(25)29(26-6-3-13-37-26)34-28(27)22-8-7-21(32)16-23(22)30/h2-3,5,7-8,13,16,18-20,26,28,33H,4,6,9-12,14-15,17H2,1H3/b5-2-,33-24+/t18?,20-,26?,28-/m0/s1
InChIKeyXPJSVSNKQQULID-FLOHZULASA-N
MW546.13 g/mol
LogP7.67
Rot. Bonds8

About (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

(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 (PubChem CID 155379768) has the molecular formula C29H34ClF2N3OS and a molecular weight of 546.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155379768
Molecular FormulaC29H34ClF2N3OS
Molecular Weight546.13 g/mol
Exact Mass545.21
IUPAC Name(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
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](CC3CCOCC3)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C29H34ClF2N3OS/c1-18(31)4-2-5-24(33)27-25-15-20(14-19-9-11-36-12-10-19)17-35(25)29(26-6-3-13-37-26)34-28(27)22-8-7-21(32)16-23(22)30/h2-3,5,7-8,13,16,18-20,26,28,33H,4,6,9-12,14-15,17H2,1H3/b5-2-,33-24+/t18?,20-,26?,28-/m0/s1
InChIKeyXPJSVSNKQQULID-FLOHZULASA-N
XLogP7.67
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](CC3CCOCC3)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (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?
The InChIKey is XPJSVSNKQQULID-FLOHZULASA-N. The full InChI is InChI=1S/C29H34ClF2N3OS/c1-18(31)4-2-5-24(33)27-25-15-20(14-19-9-11-36-12-10-19)17-35(25)29(26-6-3-13-37-26)34-28(27)22-8-7-21(32)16-23(22)30/h2-3,5,7-8,13,16,18-20,26,28,33H,4,6,9-12,14-15,17H2,1H3/b5-2-,33-24+/t18?,20-,26?,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.13 g/mol, XLogP of 7.67, 8 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)-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 is sourced from PubChem (CID 155379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).