1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone

C25H28ClN9O2 — CID 156907420

About 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone

1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 156907420) has the molecular formula C25H28ClN9O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
• PubChem CID: 156907420
• Molecular Formula: C25H28ClN9O2
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone
• SMILES: O=C(Cc1nnc(-c2cnc(NC3CC=C(c4cccc(Cl)c4)CC3)nc2)o1)N1CCC2NNNC2C1
• InChI: InChI=1S/C25H28ClN9O2/c26-18-3-1-2-16(10-18)15-4-6-19(7-5-15)29-25-27-12-17(13-28-25)24-33-32-22(37-24)11-23(36)35-9-8-20-21(14-35)31-34-30-20/h1-4,10,12-13,19-21,30-31,34H,5-9,11,14H2,(H,27,28,29)
• InChIKey: AIPNQJHZNHLKBP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 133.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone (CID 156907420) is 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone.

What is the SMILES notation for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The canonical SMILES for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone is O=C(Cc1nnc(-c2cnc(NC3CC=C(c4cccc(Cl)c4)CC3)nc2)o1)N1CCC2NNNC2C1.

What is the InChIKey of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

The InChIKey is AIPNQJHZNHLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9O2/c26-18-3-1-2-16(10-18)15-4-6-19(7-5-15)29-25-27-12-17(13-28-25)24-33-32-22(37-24)11-23(36)35-9-8-20-21(14-35)31-34-30-20/h1-4,10,12-13,19-21,30-31,34H,5-9,11,14H2,(H,27,28,29).

What are the key properties of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone?

1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 522.01 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[5-[2-[[4-(3-chlorophenyl)cyclohex-3-en-1-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 156907420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).