tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C31H39N9O2 — CID 129261773

IUPACtert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39N9O2/c1-21(38-13-15-40(16-14-38)30(41)42-31(2,3)4)22-9-10-32-27(18-22)37-29-35-24-8-7-23(17-26(24)36-29)25-19-28(34-20-33-25)39-11-5-6-12-39/h7-10,17-21H,5-6,11-16H2,1-4H3,(H2,32,35,36,37)
InChIKeySMJIPRVRBIOIKC-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261773) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261773
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Nametert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39N9O2/c1-21(38-13-15-40(16-14-38)30(41)42-31(2,3)4)22-9-10-32-27(18-22)37-29-35-24-8-7-23(17-26(24)36-29)25-19-28(34-20-33-25)39-11-5-6-12-39/h7-10,17-21H,5-6,11-16H2,1-4H3,(H2,32,35,36,37)
InChIKeySMJIPRVRBIOIKC-UHFFFAOYSA-N
XLogP5.37
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261773) is tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is SMJIPRVRBIOIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-21(38-13-15-40(16-14-38)30(41)42-31(2,3)4)22-9-10-32-27(18-22)37-29-35-24-8-7-23(17-26(24)36-29)25-19-28(34-20-33-25)39-11-5-6-12-39/h7-10,17-21H,5-6,11-16H2,1-4H3,(H2,32,35,36,37).
What are the key properties of tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).