(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine

C24H27ClF2N4S2 — CID 155379835

IUPAC(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine
SMILESCSC[C@H]1CC2=C(/C(N)=C/C=N/C(C)F)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C24H27ClF2N4S2/c1-14(26)29-8-7-19(28)22-20-10-15(13-32-2)12-31(20)24(21-4-3-9-33-21)30-23(22)17-6-5-16(27)11-18(17)25/h3,5-9,11,14-15,21,23H,4,10,12-13,28H2,1-2H3/b19-7-,29-8+/t14?,15-,21?,23-/m0/s1
InChIKeyRYAPDRBQEBEEGJ-WJNGQPODSA-N
MW509.09 g/mol
LogP6.12
Rot. Bonds7

About (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine

(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine (PubChem CID 155379835) has the molecular formula C24H27ClF2N4S2 and a molecular weight of 509.09 g/mol. Its IUPAC name is (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine
PubChem CID155379835
Molecular FormulaC24H27ClF2N4S2
Molecular Weight509.09 g/mol
Exact Mass508.13
IUPAC Name(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine
SMILESCSC[C@H]1CC2=C(/C(N)=C/C=N/C(C)F)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C24H27ClF2N4S2/c1-14(26)29-8-7-19(28)22-20-10-15(13-32-2)12-31(20)24(21-4-3-9-33-21)30-23(22)17-6-5-16(27)11-18(17)25/h3,5-9,11,14-15,21,23H,4,10,12-13,28H2,1-2H3/b19-7-,29-8+/t14?,15-,21?,23-/m0/s1
InChIKeyRYAPDRBQEBEEGJ-WJNGQPODSA-N
XLogP6.12
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine?
The IUPAC name of (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine (CID 155379835) is (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine.
What is the SMILES notation for (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine?
The canonical SMILES for (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine is CSC[C@H]1CC2=C(/C(N)=C/C=N/C(C)F)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1.
What is the InChIKey of (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine?
The InChIKey is RYAPDRBQEBEEGJ-WJNGQPODSA-N. The full InChI is InChI=1S/C24H27ClF2N4S2/c1-14(26)29-8-7-19(28)22-20-10-15(13-32-2)12-31(20)24(21-4-3-9-33-21)30-23(22)17-6-5-16(27)11-18(17)25/h3,5-9,11,14-15,21,23H,4,10,12-13,28H2,1-2H3/b19-7-,29-8+/t14?,15-,21?,23-/m0/s1.
What are the key properties of (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine?
(Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine has a molecular weight of 509.09 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-(methylsulfanylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-3-(1-fluoroethylimino)prop-1-en-1-amine is sourced from PubChem (CID 155379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).