2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine

C40H46ClF2N5S — CID 155379809

IUPAC2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine
SMILES[H]/N=C/C=C\CCCc1cccc(CCNCC[C@H]2CC3=C(C4=N[C@](C)(C(C)F)C=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)c1
InChIInChI=1S/C40H46ClF2N5S/c1-27(42)40(2)18-15-34(47-40)37-35-24-30(17-21-45-20-16-29-11-7-10-28(23-29)9-5-3-4-6-19-44)26-48(35)39(36-12-8-22-49-36)46-38(37)32-14-13-31(43)25-33(32)41/h4,6-8,10-11,13-15,18-19,22-23,25,27,30,36,38,44-45H,3,5,9,12,16-17,20-21,24,26H2,1-2H3/b6-4-,44-19+/t27?,30-,36?,38-,40-/m0/s1
InChIKeyIPFSOVXPPJOGIG-RKFJYOGDSA-N
MW702.36 g/mol
LogP9.41
Rot. Bonds15

About 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine

2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine (PubChem CID 155379809) has the molecular formula C40H46ClF2N5S and a molecular weight of 702.36 g/mol. Its IUPAC name is 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine
PubChem CID155379809
Molecular FormulaC40H46ClF2N5S
Molecular Weight702.36 g/mol
Exact Mass701.31
IUPAC Name2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine
SMILES[H]/N=C/C=C\CCCc1cccc(CCNCC[C@H]2CC3=C(C4=N[C@](C)(C(C)F)C=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)c1
InChIInChI=1S/C40H46ClF2N5S/c1-27(42)40(2)18-15-34(47-40)37-35-24-30(17-21-45-20-16-29-11-7-10-28(23-29)9-5-3-4-6-19-44)26-48(35)39(36-12-8-22-49-36)46-38(37)32-14-13-31(43)25-33(32)41/h4,6-8,10-11,13-15,18-19,22-23,25,27,30,36,38,44-45H,3,5,9,12,16-17,20-21,24,26H2,1-2H3/b6-4-,44-19+/t27?,30-,36?,38-,40-/m0/s1
InChIKeyIPFSOVXPPJOGIG-RKFJYOGDSA-N
XLogP9.41
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.36
LogP ≤ 59.41
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-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine?
The IUPAC name of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine (CID 155379809) is 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine.
What is the SMILES notation for 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine?
The canonical SMILES for 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine is [H]/N=C/C=C\CCCc1cccc(CCNCC[C@H]2CC3=C(C4=N[C@](C)(C(C)F)C=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)c1.
What is the InChIKey of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine?
The InChIKey is IPFSOVXPPJOGIG-RKFJYOGDSA-N. The full InChI is InChI=1S/C40H46ClF2N5S/c1-27(42)40(2)18-15-34(47-40)37-35-24-30(17-21-45-20-16-29-11-7-10-28(23-29)9-5-3-4-6-19-44)26-48(35)39(36-12-8-22-49-36)46-38(37)32-14-13-31(43)25-33(32)41/h4,6-8,10-11,13-15,18-19,22-23,25,27,30,36,38,44-45H,3,5,9,12,16-17,20-21,24,26H2,1-2H3/b6-4-,44-19+/t27?,30-,36?,38-,40-/m0/s1.
What are the key properties of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine?
2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine has a molecular weight of 702.36 g/mol, XLogP of 9.41, 15 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-[(5S)-5-(1-fluoroethyl)-5-methylpyrrol-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-[2-[3-[(Z)-6-iminohex-4-enyl]phenyl]ethyl]ethanamine is sourced from PubChem (CID 155379809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).