tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate

C23H27Cl2N5O2 — CID 158451234

IUPACtert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)c(C#N)n2)CC1
InChIInChI=1S/C23H27Cl2N5O2/c1-22(2,3)32-17(31)12-23(4)8-10-30(11-9-23)21-28-16(13-26)18(20(27)29-21)14-6-5-7-15(24)19(14)25/h5-7H,8-12H2,1-4H3,(H2,27,28,29)
InChIKeyHDZXGCJFEAHNER-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate

tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate (PubChem CID 158451234) has the molecular formula C23H27Cl2N5O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
PubChem CID158451234
Molecular FormulaC23H27Cl2N5O2
Molecular Weight476.41 g/mol
Exact Mass475.15
IUPAC Nametert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)c(C#N)n2)CC1
InChIInChI=1S/C23H27Cl2N5O2/c1-22(2,3)32-17(31)12-23(4)8-10-30(11-9-23)21-28-16(13-26)18(20(27)29-21)14-6-5-7-15(24)19(14)25/h5-7H,8-12H2,1-4H3,(H2,27,28,29)
InChIKeyHDZXGCJFEAHNER-UHFFFAOYSA-N
XLogP5.24
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
CID 156805976
(R)-N-[(5S)-1'-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 162434355
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
2,6-diamino-5-(2,3-dichlorophenyl)pyrimidine-4-carbonitrile
CID 166933390
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 153435014
2-[(2R)-2-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
CID 156806027
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile
CID 155089463
2-(3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
CID 155089411
6-amino-5-(2,3-dichlorophenyl)-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 155690425
(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 155612803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate (CID 158451234) is tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate is CC1(CC(=O)OC(C)(C)C)CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)c(C#N)n2)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate?
The InChIKey is HDZXGCJFEAHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2/c1-22(2,3)32-17(31)12-23(4)8-10-30(11-9-23)21-28-16(13-26)18(20(27)29-21)14-6-5-7-15(24)19(14)25/h5-7H,8-12H2,1-4H3,(H2,27,28,29).
What are the key properties of tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate has a molecular weight of 476.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 158451234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).