2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine

C24H28ClFN4S — CID 155379842

IUPAC2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine
SMILES[H]/N=C(\C=C/C)C1=C2CC(CCNC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C24H28ClFN4S/c1-3-5-19(27)22-20-12-15(9-10-28-2)14-30(20)24(21-6-4-11-31-21)29-23(22)17-8-7-16(26)13-18(17)25/h3-5,7-8,11,13,15,21,23,27-28H,6,9-10,12,14H2,1-2H3/b5-3-,27-19+/t15?,21?,23-/m0/s1
InChIKeyPSPKLSFWMVOURF-SBQHHGEASA-N
MW459.03 g/mol
LogP5.73
Rot. Bonds7

About 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine

2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine (PubChem CID 155379842) has the molecular formula C24H28ClFN4S and a molecular weight of 459.03 g/mol. Its IUPAC name is 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine
PubChem CID155379842
Molecular FormulaC24H28ClFN4S
Molecular Weight459.03 g/mol
Exact Mass458.17
IUPAC Name2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine
SMILES[H]/N=C(\C=C/C)C1=C2CC(CCNC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C24H28ClFN4S/c1-3-5-19(27)22-20-12-15(9-10-28-2)14-30(20)24(21-6-4-11-31-21)29-23(22)17-8-7-16(26)13-18(17)25/h3-5,7-8,11,13,15,21,23,27-28H,6,9-10,12,14H2,1-2H3/b5-3-,27-19+/t15?,21?,23-/m0/s1
InChIKeyPSPKLSFWMVOURF-SBQHHGEASA-N
XLogP5.73
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine?
The IUPAC name of 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine (CID 155379842) is 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine.
What is the SMILES notation for 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine?
The canonical SMILES for 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine is [H]/N=C(\C=C/C)C1=C2CC(CCNC)CN2C(C2CC=CS2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine?
The InChIKey is PSPKLSFWMVOURF-SBQHHGEASA-N. The full InChI is InChI=1S/C24H28ClFN4S/c1-3-5-19(27)22-20-12-15(9-10-28-2)14-30(20)24(21-6-4-11-31-21)29-23(22)17-8-7-16(26)13-18(17)25/h3-5,7-8,11,13,15,21,23,27-28H,6,9-10,12,14H2,1-2H3/b5-3-,27-19+/t15?,21?,23-/m0/s1.
What are the key properties of 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine?
2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine has a molecular weight of 459.03 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine is sourced from PubChem (CID 155379842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).