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

C29H35N9O2 — CID 129245274

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

tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245274) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245274
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(NC6CC6)ncn5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C29H35N9O2/c1-29(2,3)40-28(39)38-12-10-37(11-13-38)17-19-8-9-30-25(14-19)36-27-34-22-7-4-20(15-24(22)35-27)23-16-26(32-18-31-23)33-21-5-6-21/h4,7-9,14-16,18,21H,5-6,10-13,17H2,1-3H3,(H,31,32,33)(H2,30,34,35,36)
• InChIKey: PYXQTKSXVXKRMW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245274) is tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)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-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(NC6CC6)ncn5)cc4[nH]3)c2)CC1.

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

The InChIKey is PYXQTKSXVXKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-29(2,3)40-28(39)38-12-10-37(11-13-38)17-19-8-9-30-25(14-19)36-27-34-22-7-4-20(15-24(22)35-27)23-16-26(32-18-31-23)33-21-5-6-21/h4,7-9,14-16,18,21H,5-6,10-13,17H2,1-3H3,(H,31,32,33)(H2,30,34,35,36).

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

tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 541.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[6-(cyclopropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).