tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C30H34ClN7O4 — CID 69019072

IUPACtert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c4)[nH]c3c2)ccn1
InChIInChI=1S/C30H34ClN7O4/c1-30(2,3)42-29(40)38-13-11-37(12-14-38)18-19-15-20(5-7-23(19)31)34-28-35-24-8-6-21(16-25(24)36-28)41-22-9-10-33-26(17-22)27(39)32-4/h5-10,15-17H,11-14,18H2,1-4H3,(H,32,39)(H2,34,35,36)
InChIKeySMHDFEAZWNHGRQ-UHFFFAOYSA-N
MW592.10 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 69019072) has the molecular formula C30H34ClN7O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID69019072
Molecular FormulaC30H34ClN7O4
Molecular Weight592.10 g/mol
Exact Mass591.24
IUPAC Nametert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c4)[nH]c3c2)ccn1
InChIInChI=1S/C30H34ClN7O4/c1-30(2,3)42-29(40)38-13-11-37(12-14-38)18-19-15-20(5-7-23(19)31)34-28-35-24-8-6-21(16-25(24)36-28)41-22-9-10-33-26(17-22)27(39)32-4/h5-10,15-17H,11-14,18H2,1-4H3,(H,32,39)(H2,34,35,36)
InChIKeySMHDFEAZWNHGRQ-UHFFFAOYSA-N
XLogP5.56
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 142815596
4-[[2-(4-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 22040656
1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone
CID 118886684
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037137
4-[[2-(cyclohexylmethylamino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 71019338
4-[[2-(2-fluoroanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037145
tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
CID 58919884
N-[4-chloro-3-(fluoromethyl)phenyl]-6-pyridin-4-yloxy-1H-benzimidazol-2-amine
CID 71016224
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide;molecular hydrogen
CID 159099753
1-[4-[(2-anilino-3H-benzimidazol-5-yl)oxy]-2-pyridinyl]propan-1-one
CID 157132919
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
CID 143028856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 69019072) is tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c4)[nH]c3c2)ccn1.
What is the InChIKey of tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SMHDFEAZWNHGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O4/c1-30(2,3)42-29(40)38-13-11-37(12-14-38)18-19-15-20(5-7-23(19)31)34-28-35-24-8-6-21(16-25(24)36-28)41-22-9-10-33-26(17-22)27(39)32-4/h5-10,15-17H,11-14,18H2,1-4H3,(H,32,39)(H2,34,35,36).
What are the key properties of tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 592.10 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).