ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

C23H30ClN5O3 — CID 121410373

IUPACethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(N(C)[C@@H]4CCCO4)n3)cc2)CC1
InChIInChI=1S/C23H30ClN5O3/c1-3-31-22(30)16-10-12-29(13-11-16)18-8-6-17(7-9-18)26-23-25-15-19(24)21(27-23)28(2)20-5-4-14-32-20/h6-9,15-16,20H,3-5,10-14H2,1-2H3,(H,25,26,27)/t20-/m0/s1
InChIKeyDEEOCWGCHYHGFA-FQEVSTJZSA-N
MW459.98 g/mol
LogP4.23
Rot. Bonds7

About ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 121410373) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
PubChem CID121410373
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Nameethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(N(C)[C@@H]4CCCO4)n3)cc2)CC1
InChIInChI=1S/C23H30ClN5O3/c1-3-31-22(30)16-10-12-29(13-11-16)18-8-6-17(7-9-18)26-23-25-15-19(24)21(27-23)28(2)20-5-4-14-32-20/h6-9,15-16,20H,3-5,10-14H2,1-2H3,(H,25,26,27)/t20-/m0/s1
InChIKeyDEEOCWGCHYHGFA-FQEVSTJZSA-N
XLogP4.23
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
CID 121410371
ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 89060359
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
CID 89175679
CID 89175679
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 67003385
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidine-4-carboxylate
CID 174358770

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (CID 121410373) is ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(N(C)[C@@H]4CCCO4)n3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is DEEOCWGCHYHGFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-3-31-22(30)16-10-12-29(13-11-16)18-8-6-17(7-9-18)26-23-25-15-19(24)21(27-23)28(2)20-5-4-14-32-20/h6-9,15-16,20H,3-5,10-14H2,1-2H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 121410373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).