[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

C29H30ClN9O2 — CID 134296734

About [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134296734) has the molecular formula C29H30ClN9O2 and a molecular weight of 572.07 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 134296734
• Molecular Formula: C29H30ClN9O2
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.22
• IUPAC Name: [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(-c5nn[nH]n5)cn4)CC3(C)C)oc12
• InChI: InChI=1S/C29H30ClN9O2/c1-28(2,3)20-12-21(17-6-8-19(30)9-7-17)33-22-13-23(41-24(20)22)26(40)39-11-10-38(16-29(39,4)5)27-31-14-18(15-32-27)25-34-36-37-35-25/h6-9,12-15H,10-11,16H2,1-5H3,(H,34,35,36,37)
• InChIKey: SJENQRJCXQJZPR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 129.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134296734) is [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(-c5nn[nH]n5)cn4)CC3(C)C)oc12.

What is the InChIKey of [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is SJENQRJCXQJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN9O2/c1-28(2,3)20-12-21(17-6-8-19(30)9-7-17)33-22-13-23(41-24(20)22)26(40)39-11-10-38(16-29(39,4)5)27-31-14-18(15-32-27)25-34-36-37-35-25/h6-9,12-15H,10-11,16H2,1-5H3,(H,34,35,36,37).

What are the key properties of [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?

[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 572.07 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).