tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate

C27H34ClN5O3 — CID 135292243

IUPACtert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C2CN2)CC1C1CC1
InChIInChI=1S/C27H34ClN5O3/c1-27(2,3)36-26(34)33-11-10-32(15-21(33)16-4-5-16)25-19(20-14-30-20)13-22(24(31-25)17-6-7-17)35-18-8-9-29-23(28)12-18/h8-9,12-13,16-17,20-21,30H,4-7,10-11,14-15H2,1-3H3
InChIKeySVTJCBIGLYFECQ-UHFFFAOYSA-N
MW512.05 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate

tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate (PubChem CID 135292243) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
PubChem CID135292243
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Nametert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C2CN2)CC1C1CC1
InChIInChI=1S/C27H34ClN5O3/c1-27(2,3)36-26(34)33-11-10-32(15-21(33)16-4-5-16)25-19(20-14-30-20)13-22(24(31-25)17-6-7-17)35-18-8-9-29-23(28)12-18/h8-9,12-13,16-17,20-21,30H,4-7,10-11,14-15H2,1-3H3
InChIKeySVTJCBIGLYFECQ-UHFFFAOYSA-N
XLogP5.28
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
CID 90301463
5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288229
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 123641540
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580393
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166543942
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate (CID 135292243) is tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C2CN2)CC1C1CC1.
What is the InChIKey of tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?
The InChIKey is SVTJCBIGLYFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-27(2,3)36-26(34)33-11-10-32(15-21(33)16-4-5-16)25-19(20-14-30-20)13-22(24(31-25)17-6-7-17)35-18-8-9-29-23(28)12-18/h8-9,12-13,16-17,20-21,30H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?
tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate is sourced from PubChem (CID 135292243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).