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

C26H30ClF2N3O2S — CID 155379616

IUPAC2-[[(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
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](COCCO)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H30ClF2N3O2S/c1-16(28)4-2-5-21(30)24-22-12-17(15-34-10-9-33)14-32(22)26(23-6-3-11-35-23)31-25(24)19-8-7-18(29)13-20(19)27/h2-3,5,7-8,11,13,16-17,23,25,30,33H,4,6,9-10,12,14-15H2,1H3/b5-2-,30-21+/t16?,17-,23?,25-/m0/s1
InChIKeyMYIWRTWFKVGMDE-SFXCVUOISA-N
MW522.06 g/mol
LogP5.86
Rot. Bonds10

About 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

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 (PubChem CID 155379616) has the molecular formula C26H30ClF2N3O2S and a molecular weight of 522.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID155379616
Molecular FormulaC26H30ClF2N3O2S
Molecular Weight522.06 g/mol
Exact Mass521.17
IUPAC Name2-[[(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
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](COCCO)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H30ClF2N3O2S/c1-16(28)4-2-5-21(30)24-22-12-17(15-34-10-9-33)14-32(22)26(23-6-3-11-35-23)31-25(24)19-8-7-18(29)13-20(19)27/h2-3,5,7-8,11,13,16-17,23,25,30,33H,4,6,9-10,12,14-15H2,1H3/b5-2-,30-21+/t16?,17-,23?,25-/m0/s1
InChIKeyMYIWRTWFKVGMDE-SFXCVUOISA-N
XLogP5.86
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.06
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C=C/CC(C)F)C1=C2C[C@H](COCCO)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is MYIWRTWFKVGMDE-SFXCVUOISA-N. The full InChI is InChI=1S/C26H30ClF2N3O2S/c1-16(28)4-2-5-21(30)24-22-12-17(15-34-10-9-33)14-32(22)26(23-6-3-11-35-23)31-25(24)19-8-7-18(29)13-20(19)27/h2-3,5,7-8,11,13,16-17,23,25,30,33H,4,6,9-10,12,14-15H2,1H3/b5-2-,30-21+/t16?,17-,23?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.06 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155379616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).