tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate

C28H32ClN3O3 — CID 170621993

IUPACtert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@@H](Nc2ccnc(Cl)c2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C28H32ClN3O3/c1-28(2,3)35-27(33)19-8-7-9-21(18-19)31-24-16-17-30-26(29)25(24)32-20-12-14-23(15-13-20)34-22-10-5-4-6-11-22/h4-6,10-17,19,21,32H,7-9,18H2,1-3H3,(H,30,31)/t19?,21-/m1/s1
InChIKeyBRTSAIGUIYCXHO-VGAJERRHSA-N
MW494.04 g/mol
LogP7.58
Rot. Bonds7

About tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate

tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate (PubChem CID 170621993) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate
PubChem CID170621993
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Nametert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@@H](Nc2ccnc(Cl)c2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C28H32ClN3O3/c1-28(2,3)35-27(33)19-8-7-9-21(18-19)31-24-16-17-30-26(29)25(24)32-20-12-14-23(15-13-20)34-22-10-5-4-6-11-22/h4-6,10-17,19,21,32H,7-9,18H2,1-3H3,(H,30,31)/t19?,21-/m1/s1
InChIKeyBRTSAIGUIYCXHO-VGAJERRHSA-N
XLogP7.58
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(4-phenoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylate
CID 167858499
3-(quinolin-4-ylamino)cyclohexane-1-carboxylic acid
CID 63041878
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
2-(cyclopentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109297996
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118624094
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
N-(4-phenoxyphenyl)quinolin-4-amine
CID 44585573
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
CID 167456642

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate (CID 170621993) is tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC[C@@H](Nc2ccnc(Cl)c2Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BRTSAIGUIYCXHO-VGAJERRHSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-28(2,3)35-27(33)19-8-7-9-21(18-19)31-24-16-17-30-26(29)25(24)32-20-12-14-23(15-13-20)34-22-10-5-4-6-11-22/h4-6,10-17,19,21,32H,7-9,18H2,1-3H3,(H,30,31)/t19?,21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate?
tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate has a molecular weight of 494.04 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-chloro-3-(4-phenoxyanilino)-4-pyridinyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 170621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).