tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H32ClN7O3 — CID 170100653

About tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170100653) has the molecular formula C23H32ClN7O3 and a molecular weight of 490.01 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170100653
• Molecular Formula: C23H32ClN7O3
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.23
• IUPAC Name: tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)C1CN(c2nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(=O)[nH]c3n2)C1
• InChI: InChI=1S/C23H32ClN7O3/c1-23(2,3)34-22(33)31-13-6-7-14(31)10-29(9-13)19-16-8-17(24)20(32)25-18(16)26-21(27-19)30-11-15(12-30)28(4)5/h8,13-15H,6-7,9-12H2,1-5H3,(H,25,26,27,32)
• InChIKey: XXYYHIXEFBVAGU-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170100653) is tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)C1CN(c2nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(=O)[nH]c3n2)C1.

What is the InChIKey of tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XXYYHIXEFBVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O3/c1-23(2,3)34-22(33)31-13-6-7-14(31)10-29(9-13)19-16-8-17(24)20(32)25-18(16)26-21(27-19)30-11-15(12-30)28(4)5/h8,13-15H,6-7,9-12H2,1-5H3,(H,25,26,27,32).

What are the key properties of tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 490.01 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170100653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).