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

C30H39N9O3 — CID 129245585

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

tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245585) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)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-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245585
• Molecular Formula: C30H39N9O3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.32
• IUPAC Name: tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: COCCCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C30H39N9O3/c1-30(2,3)42-29(40)39-13-11-38(12-14-39)19-21-8-10-32-27(16-21)37-28-35-23-7-6-22(17-25(23)36-28)24-18-26(34-20-33-24)31-9-5-15-41-4/h6-8,10,16-18,20H,5,9,11-15,19H2,1-4H3,(H,31,33,34)(H2,32,35,36,37)
• InChIKey: MMHCNFOPJFTKFD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 133.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)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-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245585) is tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)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-methoxypropylamino)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-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is COCCCNc1cc(-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-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is MMHCNFOPJFTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-30(2,3)42-29(40)39-13-11-38(12-14-39)19-21-8-10-32-27(16-21)37-28-35-23-7-6-22(17-25(23)36-28)24-18-26(34-20-33-24)31-9-5-15-41-4/h6-8,10,16-18,20H,5,9,11-15,19H2,1-4H3,(H,31,33,34)(H2,32,35,36,37).

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

tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).