tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C30H34FN7O4 — CID 178015679

About tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 178015679) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 178015679
• Molecular Formula: C30H34FN7O4
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.27
• IUPAC Name: tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: COc1cc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c(OC)cc1Nc1ncc(F)c(-c2cnc3c(ccn3C)c2)n1
• InChI: InChI=1S/C30H34FN7O4/c1-29(2,3)42-28(39)38-16-30(17-38)14-37(15-30)22-11-23(40-5)21(10-24(22)41-6)34-27-33-13-20(31)25(35-27)19-9-18-7-8-36(4)26(18)32-12-19/h7-13H,14-17H2,1-6H3,(H,33,34,35)
• InChIKey: GWNXSJYIQUZTKC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 178015679) is tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COc1cc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c(OC)cc1Nc1ncc(F)c(-c2cnc3c(ccn3C)c2)n1.

What is the InChIKey of tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is GWNXSJYIQUZTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-29(2,3)42-28(39)38-16-30(17-38)14-37(15-30)22-11-23(40-5)21(10-24(22)41-6)34-27-33-13-20(31)25(35-27)19-9-18-7-8-36(4)26(18)32-12-19/h7-13H,14-17H2,1-6H3,(H,33,34,35).

What are the key properties of tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 178015679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).