tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

C34H37FN8O3 — CID 166543942

About tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 166543942) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 166543942
• Molecular Formula: C34H37FN8O3
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.30
• IUPAC Name: tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C5CC5)C4)nc23)c1F
• InChI: InChI=1S/C34H37FN8O3/c1-20-28(45-22-8-11-26-25(16-22)38-19-41(26)5)12-9-23(30(20)35)39-32-31-24(36-18-37-32)10-13-29(40-31)42-14-15-43(27(17-42)21-6-7-21)33(44)46-34(2,3)4/h8-13,16,18-19,21,27H,6-7,14-15,17H2,1-5H3,(H,36,37,39)/t27-/m1/s1
• InChIKey: XOBHIYNXOAKQCI-HHHXNRCGSA-N
• XLogP: 6.73
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 166543942) is tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C5CC5)C4)nc23)c1F.

What is the InChIKey of tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is XOBHIYNXOAKQCI-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-20-28(45-22-8-11-26-25(16-22)38-19-41(26)5)12-9-23(30(20)35)39-32-31-24(36-18-37-32)10-13-29(40-31)42-14-15-43(27(17-42)21-6-7-21)33(44)46-34(2,3)4/h8-13,16,18-19,21,27H,6-7,14-15,17H2,1-5H3,(H,36,37,39)/t27-/m1/s1.

What are the key properties of tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 624.72 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166543942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).