tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H33N7O3 — CID 146315074

IUPACtert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2c1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)37-17-7-9-21(19-37)33-29-32-16-15-27(36-29)38-26-18-22(40-4)12-14-24(26)35-28(38)25-13-11-20-8-5-6-10-23(20)34-25/h5-6,8,10-16,18,21H,7,9,17,19H2,1-4H3,(H,32,33,36)/t21-/m0/s1
InChIKeyWKVNXAXYGZKDMZ-NRFANRHFSA-N
MW551.65 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146315074) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID146315074
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Nametert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2c1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)37-17-7-9-21(19-37)33-29-32-16-15-27(36-29)38-26-18-22(40-4)12-14-24(26)35-28(38)25-13-11-20-8-5-6-10-23(20)34-25/h5-6,8,10-16,18,21H,7,9,17,19H2,1-4H3,(H,32,33,36)/t21-/m0/s1
InChIKeyWKVNXAXYGZKDMZ-NRFANRHFSA-N
XLogP5.85
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142742967
[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate
CID 177370018
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315027
tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135389048
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156700306
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146315074) is tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2c1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WKVNXAXYGZKDMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)37-17-7-9-21(19-37)33-29-32-16-15-27(36-29)38-26-18-22(40-4)12-14-24(26)35-28(38)25-13-11-20-8-5-6-10-23(20)34-25/h5-6,8,10-16,18,21H,7,9,17,19H2,1-4H3,(H,32,33,36)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).