benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

C30H27FN6O2 — CID 69055315

IUPACbenzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C30H27FN6O2/c31-24-8-6-22(7-9-24)27-28(25-10-14-33-29(32)34-25)37-17-13-23(18-26(37)35-27)21-11-15-36(16-12-21)30(38)39-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2,(H2,32,33,34)
InChIKeyCRKYKOYGNRNTFT-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.70
Rot. Bonds5

About benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 69055315) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID69055315
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Namebenzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C30H27FN6O2/c31-24-8-6-22(7-9-24)27-28(25-10-14-33-29(32)34-25)37-17-13-23(18-26(37)35-27)21-11-15-36(16-12-21)30(38)39-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2,(H2,32,33,34)
InChIKeyCRKYKOYGNRNTFT-UHFFFAOYSA-N
XLogP5.70
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (CID 69055315) is benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1.
What is the InChIKey of benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is CRKYKOYGNRNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c31-24-8-6-22(7-9-24)27-28(25-10-14-33-29(32)34-25)37-17-13-23(18-26(37)35-27)21-11-15-36(16-12-21)30(38)39-19-20-4-2-1-3-5-20/h1-10,13-14,17-18,21H,11-12,15-16,19H2,(H2,32,33,34).
What are the key properties of benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69055315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).