tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate

C18H27ClFN5O3 — CID 90409880

IUPACtert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nc(N3CCOCC3)c2F)C1
InChIInChI=1S/C18H27ClFN5O3/c1-18(2,3)28-17(26)25-6-4-5-12(11-25)21-14-13(20)15(23-16(19)22-14)24-7-9-27-10-8-24/h12H,4-11H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeyNSUJOWVRXDQDRE-GFCCVEGCSA-N
MW415.90 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 90409880) has the molecular formula C18H27ClFN5O3 and a molecular weight of 415.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID90409880
Molecular FormulaC18H27ClFN5O3
Molecular Weight415.90 g/mol
Exact Mass415.18
IUPAC Nametert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nc(N3CCOCC3)c2F)C1
InChIInChI=1S/C18H27ClFN5O3/c1-18(2,3)28-17(26)25-6-4-5-12(11-25)21-14-13(20)15(23-16(19)22-14)24-7-9-27-10-8-24/h12H,4-11H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeyNSUJOWVRXDQDRE-GFCCVEGCSA-N
XLogP2.92
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 86632672
tert-butyl (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67255748
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate
CID 122430848
tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90411138
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
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tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 175845529
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 90409880) is tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nc(N3CCOCC3)c2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is NSUJOWVRXDQDRE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27ClFN5O3/c1-18(2,3)28-17(26)25-6-4-5-12(11-25)21-14-13(20)15(23-16(19)22-14)24-7-9-27-10-8-24/h12H,4-11H2,1-3H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 90409880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).