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

C31H40N8O2 — CID 129261457

IUPACtert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(C(C)C5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N8O2/c1-20(37-12-14-38(15-13-37)30(40)41-31(3,4)5)23-10-11-32-28(17-23)36-29-34-26-9-8-24(16-27(26)35-29)25-18-33-39(19-25)21(2)22-6-7-22/h8-11,16-22H,6-7,12-15H2,1-5H3,(H2,32,34,35,36)
InChIKeyHLFUDNSOGHYUDC-UHFFFAOYSA-N
MW556.72 g/mol
LogP6.15
Rot. Bonds7

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

tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261457) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261457
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Nametert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cnn(C(C)C5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N8O2/c1-20(37-12-14-38(15-13-37)30(40)41-31(3,4)5)23-10-11-32-28(17-23)36-29-34-26-9-8-24(16-27(26)35-29)25-18-33-39(19-25)21(2)22-6-7-22/h8-11,16-22H,6-7,12-15H2,1-5H3,(H2,32,34,35,36)
InChIKeyHLFUDNSOGHYUDC-UHFFFAOYSA-N
XLogP6.15
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261457) is tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-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-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cnn(C(C)C5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HLFUDNSOGHYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-20(37-12-14-38(15-13-37)30(40)41-31(3,4)5)23-10-11-32-28(17-23)36-29-34-26-9-8-24(16-27(26)35-29)25-18-33-39(19-25)21(2)22-6-7-22/h8-11,16-22H,6-7,12-15H2,1-5H3,(H2,32,34,35,36).
What are the key properties of tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 556.72 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).