tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H25ClN6O2 — CID 177052188

IUPACtert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)ncc2Cl)cn1
InChIInChI=1S/C18H25ClN6O2/c1-18(2,3)27-17(26)25-7-5-13(6-8-25)22-16-20-10-14(19)15(23-16)12-9-21-24(4)11-12/h9-11,13H,5-8H2,1-4H3,(H,20,22,23)
InChIKeyYYTKZIVMIVSNCZ-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 177052188) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID177052188
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)ncc2Cl)cn1
InChIInChI=1S/C18H25ClN6O2/c1-18(2,3)27-17(26)25-7-5-13(6-8-25)22-16-20-10-14(19)15(23-16)12-9-21-24(4)11-12/h9-11,13H,5-8H2,1-4H3,(H,20,22,23)
InChIKeyYYTKZIVMIVSNCZ-UHFFFAOYSA-N
XLogP3.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171839823
tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 155688640
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl (3aS,6aR)-5-[[5-chloro-4-(4-cyanophenyl)pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175812910
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169103367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 177052188) is tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)ncc2Cl)cn1.
What is the InChIKey of tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YYTKZIVMIVSNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-18(2,3)27-17(26)25-7-5-13(6-8-25)22-16-20-10-14(19)15(23-16)12-9-21-24(4)11-12/h9-11,13H,5-8H2,1-4H3,(H,20,22,23).
What are the key properties of tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177052188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).