(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C37H52Cl2FN7O3S — CID 176704333

About (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176704333) has the molecular formula C37H52Cl2FN7O3S and a molecular weight of 764.84 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176704333
• Molecular Formula: C37H52Cl2FN7O3S
• Molecular Weight: 764.84 g/mol
• Exact Mass: 763.32
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N4CCSCC4)C3)c2CO1.FC1CC2CCCN2C1
• InChI: InChI=1S/C28H34Cl2N6O3S.C7H12FN.C2H6/c1-3-17-18(6-4-7-20(17)29)23-14-21-19(16-39-23)26(34-28(33-21)38-2)36-9-5-8-32-22(15-36)24(30)25(31)27(37)35-10-12-40-13-11-35;8-6-4-7-2-1-3-9(7)5-6;1-2/h4,6-7,23H,3,5,8-16,31H2,1-2H3;6-7H,1-5H2;1-2H3/b25-24+
• InChIKey: DDHPUHLOGORSOL-JQCJJEDZSA-N
• XLogP: 6.37
• TPSA: 109.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176704333) is (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N4CCSCC4)C3)c2CO1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is DDHPUHLOGORSOL-JQCJJEDZSA-N. The full InChI is InChI=1S/C28H34Cl2N6O3S.C7H12FN.C2H6/c1-3-17-18(6-4-7-20(17)29)23-14-21-19(16-39-23)26(34-28(33-21)38-2)36-9-5-8-32-22(15-36)24(30)25(31)27(37)35-10-12-40-13-11-35;8-6-4-7-2-1-3-9(7)5-6;1-2/h4,6-7,23H,3,5,8-16,31H2,1-2H3;6-7H,1-5H2;1-2H3/b25-24+;;.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 764.84 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176704333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).