N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine

C31H43ClF2N6S — CID 155379846

IUPACN'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine
SMILES[H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CCCNCCNCC)CN2C(C2NC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C31H43ClF2N6S/c1-3-36-14-15-37-13-7-9-22-18-27-28(26(35)10-6-4-5-8-21(2)33)29(24-12-11-23(34)19-25(24)32)39-30(40(27)20-22)31-38-16-17-41-31/h6,10-12,16-17,19,21-22,29,31,35-38H,3-5,7-9,13-15,18,20H2,1-2H3/b10-6-,35-26+/t21?,22-,29-,31?/m0/s1
InChIKeyPLBATWNBNHOTJO-LVMSWLOOSA-N
MW605.24 g/mol
LogP6.73
Rot. Bonds16

About N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine

N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine (PubChem CID 155379846) has the molecular formula C31H43ClF2N6S and a molecular weight of 605.24 g/mol. Its IUPAC name is N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine
PubChem CID155379846
Molecular FormulaC31H43ClF2N6S
Molecular Weight605.24 g/mol
Exact Mass604.29
IUPAC NameN'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine
SMILES[H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CCCNCCNCC)CN2C(C2NC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C31H43ClF2N6S/c1-3-36-14-15-37-13-7-9-22-18-27-28(26(35)10-6-4-5-8-21(2)33)29(24-12-11-23(34)19-25(24)32)39-30(40(27)20-22)31-38-16-17-41-31/h6,10-12,16-17,19,21-22,29,31,35-38H,3-5,7-9,13-15,18,20H2,1-2H3/b10-6-,35-26+/t21?,22-,29-,31?/m0/s1
InChIKeyPLBATWNBNHOTJO-LVMSWLOOSA-N
XLogP6.73
TPSA75.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.24
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine?
The IUPAC name of N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine (CID 155379846) is N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine is [H]/N=C(\C=C/CCCC(C)F)C1=C2C[C@H](CCCNCCNCC)CN2C(C2NC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine?
The InChIKey is PLBATWNBNHOTJO-LVMSWLOOSA-N. The full InChI is InChI=1S/C31H43ClF2N6S/c1-3-36-14-15-37-13-7-9-22-18-27-28(26(35)10-6-4-5-8-21(2)33)29(24-12-11-23(34)19-25(24)32)39-30(40(27)20-22)31-38-16-17-41-31/h6,10-12,16-17,19,21-22,29,31,35-38H,3-5,7-9,13-15,18,20H2,1-2H3/b10-6-,35-26+/t21?,22-,29-,31?/m0/s1.
What are the key properties of N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine?
N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine has a molecular weight of 605.24 g/mol, XLogP of 6.73, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,3-thiazol-2-yl)-4-[(Z)-7-fluorooct-2-enimidoyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propyl]-N-ethylethane-1,2-diamine is sourced from PubChem (CID 155379846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).