tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C27H32ClN5O5 — CID 175719802

About tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175719802) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 175719802
• Molecular Formula: C27H32ClN5O5
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.21
• IUPAC Name: tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(C3N(C(=O)OC(C)(C)C)CC34CCC4)c2n1
• InChI: InChI=1S/C27H32ClN5O5/c1-26(2,3)38-25(35)32-14-27(8-7-9-27)23(32)33-21-15(13-30-24(29-4)31-21)10-18(22(33)34)17-11-16(36-5)12-19(37-6)20(17)28/h10-13,23H,7-9,14H2,1-6H3,(H,29,30,31)
• InChIKey: MBBXGYKAPIVJNK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 175719802) is tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(C3N(C(=O)OC(C)(C)C)CC34CCC4)c2n1.

What is the InChIKey of tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is MBBXGYKAPIVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-26(2,3)38-25(35)32-14-27(8-7-9-27)23(32)33-21-15(13-30-24(29-4)31-21)10-18(22(33)34)17-11-16(36-5)12-19(37-6)20(17)28/h10-13,23H,7-9,14H2,1-6H3,(H,29,30,31).

What are the key properties of tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).