tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine

C49H48Cl2F2N12O2 — CID 158694914

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

tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine (PubChem CID 158694914) has the molecular formula C49H48Cl2F2N12O2 and a molecular weight of 945.91 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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine
• PubChem CID: 158694914
• Molecular Formula: C49H48Cl2F2N12O2
• Molecular Weight: 945.91 g/mol
• Exact Mass: 944.34
• IUPAC Name: tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ccnc(NCc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)n1.Fc1ccc(-c2nc3ccc(Cl)cn3c2CNc2nccc(C3CCCN3)n2)cc1
• InChI: InChI=1S/C27H28ClFN6O2.C22H20ClFN6/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;23-15-5-8-20-29-21(14-3-6-16(24)7-4-14)19(30(20)13-15)12-27-22-26-11-9-18(28-22)17-2-1-10-25-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,30,31,32);3-9,11,13,17,25H,1-2,10,12H2,(H,26,27,28)
• InChIKey: IGUWAXAKCUUBJJ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.91
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine?

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine (CID 158694914) is tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine.

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine?

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine is CC(C)(C)OC(=O)N1CCCC1c1ccnc(NCc2c(-c3ccc(F)cc3)nc3ccc(Cl)cn23)n1.Fc1ccc(-c2nc3ccc(Cl)cn3c2CNc2nccc(C3CCCN3)n2)cc1.

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine?

The InChIKey is IGUWAXAKCUUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2.C22H20ClFN6/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;23-15-5-8-20-29-21(14-3-6-16(24)7-4-14)19(30(20)13-15)12-27-22-26-11-9-18(28-22)17-2-1-10-25-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,30,31,32);3-9,11,13,17,25H,1-2,10,12H2,(H,26,27,28).

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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine?

tert-butyl 2-[2-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine has a molecular weight of 945.91 g/mol, XLogP of 10.89, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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;N-[[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-pyrrolidin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 158694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).