tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate

C23H31ClFN5O2 — CID 175845529

IUPACtert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate
SMILESCc1cccc(F)c1NCc1cnc(Cl)nc1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31ClFN5O2/c1-15-8-7-10-18(25)19(15)26-12-16-13-27-21(24)29-20(16)28-17-9-5-6-11-30(14-17)22(31)32-23(2,3)4/h7-8,10,13,17,26H,5-6,9,11-12,14H2,1-4H3,(H,27,28,29)/t17-/m1/s1
InChIKeyPQCCIRDGHZQGJJ-QGZVFWFLSA-N
MW463.99 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate

tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate (PubChem CID 175845529) has the molecular formula C23H31ClFN5O2 and a molecular weight of 463.99 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate
PubChem CID175845529
Molecular FormulaC23H31ClFN5O2
Molecular Weight463.99 g/mol
Exact Mass463.22
IUPAC Nametert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate
SMILESCc1cccc(F)c1NCc1cnc(Cl)nc1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31ClFN5O2/c1-15-8-7-10-18(25)19(15)26-12-16-13-27-21(24)29-20(16)28-17-9-5-6-11-30(14-17)22(31)32-23(2,3)4/h7-8,10,13,17,26H,5-6,9,11-12,14H2,1-4H3,(H,27,28,29)/t17-/m1/s1
InChIKeyPQCCIRDGHZQGJJ-QGZVFWFLSA-N
XLogP5.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

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CID 140933931
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CID 122430848
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
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tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
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tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
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tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
CID 140914035
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate (CID 175845529) is tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate is Cc1cccc(F)c1NCc1cnc(Cl)nc1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The InChIKey is PQCCIRDGHZQGJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31ClFN5O2/c1-15-8-7-10-18(25)19(15)26-12-16-13-27-21(24)29-20(16)28-17-9-5-6-11-30(14-17)22(31)32-23(2,3)4/h7-8,10,13,17,26H,5-6,9,11-12,14H2,1-4H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate?
tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate has a molecular weight of 463.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-chloro-5-[(2-fluoro-6-methylanilino)methyl]pyrimidin-4-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 175845529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).