6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol

C25H29N5O2 — CID 168978058

About 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol

6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol (PubChem CID 168978058) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol
• PubChem CID: 168978058
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol
• SMILES: Cc1nc2c(C)c(O)c(-c3ccc4cc(N5CC[C@@H](NC(C)(C)C)C5)ncc4n3)cc2o1
• InChI: InChI=1S/C25H29N5O2/c1-14-23-21(32-15(2)27-23)11-18(24(14)31)19-7-6-16-10-22(26-12-20(16)28-19)30-9-8-17(13-30)29-25(3,4)5/h6-7,10-12,17,29,31H,8-9,13H2,1-5H3/t17-/m1/s1
• InChIKey: PEFFPONSZVMHQN-QGZVFWFLSA-N
• XLogP: 4.73
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The IUPAC name of 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol (CID 168978058) is 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol.

What is the SMILES notation for 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The canonical SMILES for 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol is Cc1nc2c(C)c(O)c(-c3ccc4cc(N5CC[C@@H](NC(C)(C)C)C5)ncc4n3)cc2o1.

What is the InChIKey of 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The InChIKey is PEFFPONSZVMHQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-14-23-21(32-15(2)27-23)11-18(24(14)31)19-7-6-16-10-22(26-12-20(16)28-19)30-9-8-17(13-30)29-25(3,4)5/h6-7,10-12,17,29,31H,8-9,13H2,1-5H3/t17-/m1/s1.

What are the key properties of 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol has a molecular weight of 431.54 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,7-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 168978058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).