tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C27H28ClFN6O2 — CID 58336929

IUPACtert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccnc(NCc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)n1
InChIInChI=1S/C27H28ClFN6O2/c1-27(2,3)37-26(36)34-14-4-5-21(34)20-12-13-30-25(32-20)31-15-22-24(17-6-9-19(29)10-7-17)33-23-11-8-18(28)16-35(22)23/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,30,31,32)
InChIKeyHUISDQTZDWBYPG-UHFFFAOYSA-N
MW523.01 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 58336929) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID58336929
Molecular FormulaC27H28ClFN6O2
Molecular Weight523.01 g/mol
Exact Mass522.19
IUPAC Nametert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccnc(NCc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)n1
InChIInChI=1S/C27H28ClFN6O2/c1-27(2,3)37-26(36)34-14-4-5-21(34)20-12-13-30-25(32-20)31-15-22-24(17-6-9-19(29)10-7-17)33-23-11-8-18(28)16-35(22)23/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,30,31,32)
InChIKeyHUISDQTZDWBYPG-UHFFFAOYSA-N
XLogP6.27
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 58336929) is tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccnc(NCc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)n1.
What is the InChIKey of tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is HUISDQTZDWBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-27(2,3)37-26(36)34-14-4-5-21(34)20-12-13-30-25(32-20)31-15-22-24(17-6-9-19(29)10-7-17)33-23-11-8-18(28)16-35(22)23/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 523.01 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58336929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).