tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C31H39ClN8O2 — CID 129261700

IUPACtert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39ClN8O2/c1-20(38-12-14-39(15-13-38)30(41)42-31(2,3)4)22-10-11-33-26(16-22)36-29-35-25-9-8-24(27(32)28(25)37-29)23-17-34-40(19-23)18-21-6-5-7-21/h8-11,16-17,19-21H,5-7,12-15,18H2,1-4H3,(H2,33,35,36,37)
InChIKeyDRIHAJSGEFGXAT-UHFFFAOYSA-N
MW591.16 g/mol
LogP6.63
Rot. Bonds7

About tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261700) has the molecular formula C31H39ClN8O2 and a molecular weight of 591.16 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261700
Molecular FormulaC31H39ClN8O2
Molecular Weight591.16 g/mol
Exact Mass590.29
IUPAC Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39ClN8O2/c1-20(38-12-14-39(15-13-38)30(41)42-31(2,3)4)22-10-11-33-26(16-22)36-29-35-25-9-8-24(27(32)28(25)37-29)23-17-34-40(19-23)18-21-6-5-7-21/h8-11,16-17,19-21H,5-7,12-15,18H2,1-4H3,(H2,33,35,36,37)
InChIKeyDRIHAJSGEFGXAT-UHFFFAOYSA-N
XLogP6.63
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 56.63
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-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261700) is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)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-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is DRIHAJSGEFGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O2/c1-20(38-12-14-39(15-13-38)30(41)42-31(2,3)4)22-10-11-33-26(16-22)36-29-35-25-9-8-24(27(32)28(25)37-29)23-17-34-40(19-23)18-21-6-5-7-21/h8-11,16-17,19-21H,5-7,12-15,18H2,1-4H3,(H2,33,35,36,37).
What are the key properties of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 591.16 g/mol, XLogP of 6.63, 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-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).