tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C27H30ClFN6O4 — CID 11951499

IUPACtert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30ClFN6O4/c1-27(2,3)39-26(37)35-11-8-17(9-12-35)32-25(36)19-14-30-10-7-21(19)33-24-22(38-4)15-31-23(34-24)18-13-16(28)5-6-20(18)29/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,32,36)(H,30,31,33,34)
InChIKeyKVBYKIAFNGYLFS-UHFFFAOYSA-N
MW557.03 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 11951499) has the molecular formula C27H30ClFN6O4 and a molecular weight of 557.03 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID11951499
Molecular FormulaC27H30ClFN6O4
Molecular Weight557.03 g/mol
Exact Mass556.20
IUPAC Nametert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30ClFN6O4/c1-27(2,3)39-26(37)35-11-8-17(9-12-35)32-25(36)19-14-30-10-7-21(19)33-24-22(38-4)15-31-23(34-24)18-13-16(28)5-6-20(18)29/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,32,36)(H,30,31,33,34)
InChIKeyKVBYKIAFNGYLFS-UHFFFAOYSA-N
XLogP5.21
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 11951499) is tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is KVBYKIAFNGYLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O4/c1-27(2,3)39-26(37)35-11-8-17(9-12-35)32-25(36)19-14-30-10-7-21(19)33-24-22(38-4)15-31-23(34-24)18-13-16(28)5-6-20(18)29/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,32,36)(H,30,31,33,34).
What are the key properties of tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 557.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11951499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).