6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

C22H29N5O2 — CID 167504212

About 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 167504212) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
• PubChem CID: 167504212
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
• SMILES: Cc1nc2cc(O)c(-c3ccc(N4CC[C@H](NC(C)(C)C(C)C)C4)nn3)cc2o1
• InChI: InChI=1S/C22H29N5O2/c1-13(2)22(4,5)24-15-8-9-27(12-15)21-7-6-17(25-26-21)16-10-20-18(11-19(16)28)23-14(3)29-20/h6-7,10-11,13,15,24,28H,8-9,12H2,1-5H3/t15-/m0/s1
• InChIKey: SJEQNQSMLBYMNW-HNNXBMFYSA-N
• XLogP: 3.90
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The IUPAC name of 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 167504212) is 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

What is the SMILES notation for 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The canonical SMILES for 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3ccc(N4CC[C@H](NC(C)(C)C(C)C)C4)nn3)cc2o1.

What is the InChIKey of 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The InChIKey is SJEQNQSMLBYMNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-13(2)22(4,5)24-15-8-9-27(12-15)21-7-6-17(25-26-21)16-10-20-18(11-19(16)28)23-14(3)29-20/h6-7,10-11,13,15,24,28H,8-9,12H2,1-5H3/t15-/m0/s1.

What are the key properties of 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 395.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(3S)-3-(2,3-dimethylbutan-2-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167504212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).