(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine

C28H35ClN8O2 — CID 169145743

About (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine

(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine (PubChem CID 169145743) has the molecular formula C28H35ClN8O2 and a molecular weight of 551.10 g/mol. Its IUPAC name is (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine.

Molecular Properties

• Compound Name: (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine
• PubChem CID: 169145743
• Molecular Formula: C28H35ClN8O2
• Molecular Weight: 551.10 g/mol
• Exact Mass: 550.26
• IUPAC Name: (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)c4noc(C)n4)C3)c2CN1C
• InChI: InChI=1S/C28H35ClN8O2/c1-5-9-18-10-6-7-11-19(18)23-14-21-20(15-36(23)3)27(34-28(33-21)38-4)37-13-8-12-31-22(16-37)24(29)25(30)26-32-17(2)39-35-26/h6-7,10-11,23H,5,8-9,12-16,30H2,1-4H3/b25-24+
• InChIKey: XSFAITBNKZNBPP-OCOZRVBESA-N
• XLogP: 4.08
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.10
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine?

The IUPAC name of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine (CID 169145743) is (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine.

What is the SMILES notation for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine?

The canonical SMILES for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)c4noc(C)n4)C3)c2CN1C.

What is the InChIKey of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine?

The InChIKey is XSFAITBNKZNBPP-OCOZRVBESA-N. The full InChI is InChI=1S/C28H35ClN8O2/c1-5-9-18-10-6-7-11-19(18)23-14-21-20(15-36(23)3)27(34-28(33-21)38-4)37-13-8-12-31-22(16-37)24(29)25(30)26-32-17(2)39-35-26/h6-7,10-11,23H,5,8-9,12-16,30H2,1-4H3/b25-24+.

What are the key properties of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine?

(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine has a molecular weight of 551.10 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine is sourced from PubChem (CID 169145743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).