tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate

C28H36ClN5O2 — CID 57398409

IUPACtert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)cc2)CC1
InChIInChI=1S/C28H36ClN5O2/c1-28(2,3)36-27(35)33-17-15-32(16-18-33)23-12-9-20(10-13-23)25-26(30-22-7-5-4-6-8-22)34-19-21(29)11-14-24(34)31-25/h9-14,19,22,30H,4-8,15-18H2,1-3H3
InChIKeyHHYPLRPCCNZEPC-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 57398409) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID57398409
Molecular FormulaC28H36ClN5O2
Molecular Weight510.08 g/mol
Exact Mass509.26
IUPAC Nametert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)cc2)CC1
InChIInChI=1S/C28H36ClN5O2/c1-28(2,3)36-27(35)33-17-15-32(16-18-33)23-12-9-20(10-13-23)25-26(30-22-7-5-4-6-8-22)34-19-21(29)11-14-24(34)31-25/h9-14,19,22,30H,4-8,15-18H2,1-3H3
InChIKeyHHYPLRPCCNZEPC-UHFFFAOYSA-N
XLogP6.46
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Diphenyl purine derivative 4
CID 72712999
Imidazopyridine 12b
CID 5329348
6-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469411
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(3-chlorophenyl)methyl]propanamide
CID 16009054
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 20867287
2-(4-Chlorophenyl)-8-[(3s)-Piperidin-3-Ylamino]imidazo[1,2-C]pyrimidine-5-Carboxamide
CID 72188683
MtTMPK-IN-7
CID 154573942
3-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea
CID 155520181
3-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea
CID 155531899
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
2-[8-acetamido-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 10598562
2-[2-(4-chlorophenyl)-8-(methylamino)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 10787073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate (CID 57398409) is tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is HHYPLRPCCNZEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2/c1-28(2,3)36-27(35)33-17-15-32(16-18-33)23-12-9-20(10-13-23)25-26(30-22-7-5-4-6-8-22)34-19-21(29)11-14-24(34)31-25/h9-14,19,22,30H,4-8,15-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 510.08 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 57398409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).