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

C26H30ClN5O4 — CID 166538445

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

tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 166538445) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 166538445
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(Cl)c(OCC5CC5)c4)c3n2)C1
• InChI: InChI=1S/C26H30ClN5O4/c1-26(2,3)36-25(33)32-11-10-18(13-32)35-22-9-8-20-23(31-22)24(29-15-28-20)30-17-6-7-19(27)21(12-17)34-14-16-4-5-16/h6-9,12,15-16,18H,4-5,10-11,13-14H2,1-3H3,(H,28,29,30)/t18-/m0/s1
• InChIKey: HBELKZUGGZMHJU-SFHVURJKSA-N
• XLogP: 5.60
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 166538445) is tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(Cl)c(OCC5CC5)c4)c3n2)C1.

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

The InChIKey is HBELKZUGGZMHJU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-26(2,3)36-25(33)32-11-10-18(13-32)35-22-9-8-20-23(31-22)24(29-15-28-20)30-17-6-7-19(27)21(12-17)34-14-16-4-5-16/h6-9,12,15-16,18H,4-5,10-11,13-14H2,1-3H3,(H,28,29,30)/t18-/m0/s1.

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

tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 512.01 g/mol, XLogP of 5.60, 7 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-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166538445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).