tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C31H35N9O3 — CID 129245615

About tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245615) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245615
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1noc(C)c1-c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C31H35N9O3/c1-19-28(20(2)43-38-19)26-16-24(33-18-34-26)22-6-7-23-25(15-22)36-29(35-23)37-27-14-21(8-9-32-27)17-39-10-12-40(13-11-39)30(41)42-31(3,4)5/h6-9,14-16,18H,10-13,17H2,1-5H3,(H2,32,35,36,37)
• InChIKey: IADUWNPJSBFPFL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245615) is tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1noc(C)c1-c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.

What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is IADUWNPJSBFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-19-28(20(2)43-38-19)26-16-24(33-18-34-26)22-6-7-23-25(15-22)36-29(35-23)37-27-14-21(8-9-32-27)17-39-10-12-40(13-11-39)30(41)42-31(3,4)5/h6-9,14-16,18H,10-13,17H2,1-5H3,(H2,32,35,36,37).

What are the key properties of tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 581.68 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).