tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C31H38N8O4 — CID 129245315

IUPACtert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(40)39-13-11-38(12-14-39)17-21-9-10-32-25(15-21)37-29-35-23-8-7-22(16-24(23)36-29)26-27(41-4)28(34-19-33-26)42-18-20-5-6-20/h7-10,15-16,19-20H,5-6,11-14,17-18H2,1-4H3,(H2,32,35,36,37)
InChIKeyJAFBPAFGAODKRU-UHFFFAOYSA-N
MW586.70 g/mol
LogP5.01
Rot. Bonds9

About tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245315) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245315
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Nametert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(40)39-13-11-38(12-14-39)17-21-9-10-32-25(15-21)37-29-35-23-8-7-22(16-24(23)36-29)26-27(41-4)28(34-19-33-26)42-18-20-5-6-20/h7-10,15-16,19-20H,5-6,11-14,17-18H2,1-4H3,(H2,32,35,36,37)
InChIKeyJAFBPAFGAODKRU-UHFFFAOYSA-N
XLogP5.01
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245315) is tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is COc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is JAFBPAFGAODKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-31(2,3)43-30(40)39-13-11-38(12-14-39)17-21-9-10-32-25(15-21)37-29-35-23-8-7-22(16-24(23)36-29)26-27(41-4)28(34-19-33-26)42-18-20-5-6-20/h7-10,15-16,19-20H,5-6,11-14,17-18H2,1-4H3,(H2,32,35,36,37).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 5.01, 9 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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).