tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

C21H23ClN6O3 — CID 166538234

About tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 166538234) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 166538234
• Molecular Formula: C21H23ClN6O3
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.15
• IUPAC Name: tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cncc(Cl)c4)c3n2)C1
• InChI: InChI=1S/C21H23ClN6O3/c1-21(2,3)31-20(29)28-7-6-15(11-28)30-17-5-4-16-18(27-17)19(25-12-24-16)26-14-8-13(22)9-23-10-14/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,24,25,26)/t15-/m0/s1
• InChIKey: RWIYFBQYNXBJRP-HNNXBMFYSA-N
• XLogP: 4.20
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.91
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 166538234) is tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cncc(Cl)c4)c3n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is RWIYFBQYNXBJRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-21(2,3)31-20(29)28-7-6-15(11-28)30-17-5-4-16-18(27-17)19(25-12-24-16)26-14-8-13(22)9-23-10-14/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,24,25,26)/t15-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 442.91 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).