tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

C49H54Cl2N12O4 — CID 158774107

About tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 158774107) has the molecular formula C49H54Cl2N12O4 and a molecular weight of 945.96 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 158774107
• Molecular Formula: C49H54Cl2N12O4
• Molecular Weight: 945.96 g/mol
• Exact Mass: 944.38
• IUPAC Name: tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)cn3c2)CC1.O=C(Nc1ccc(Cl)c(-c2cn3cc(C4=CCNCC4)cnc3n2)c1)N1CCCC1
• InChI: InChI=1S/C27H31ClN6O3.C22H23ClN6O/c1-27(2,3)37-26(36)33-12-8-18(9-13-33)19-15-29-24-31-23(17-34(24)16-19)21-14-20(6-7-22(21)28)30-25(35)32-10-4-5-11-32;23-19-4-3-17(26-22(30)28-9-1-2-10-28)11-18(19)20-14-29-13-16(12-25-21(29)27-20)15-5-7-24-8-6-15/h6-8,14-17H,4-5,9-13H2,1-3H3,(H,30,35);3-5,11-14,24H,1-2,6-10H2,(H,26,30)
• InChIKey: IQGINDCMUQPFMX-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 166.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.96
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 158774107) is tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is CC(C)(C)OC(=O)N1CC=C(c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)cn3c2)CC1.O=C(Nc1ccc(Cl)c(-c2cn3cc(C4=CCNCC4)cnc3n2)c1)N1CCCC1.

What is the InChIKey of tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is IQGINDCMUQPFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3.C22H23ClN6O/c1-27(2,3)37-26(36)33-12-8-18(9-13-33)19-15-29-24-31-23(17-34(24)16-19)21-14-20(6-7-22(21)28)30-25(35)32-10-4-5-11-32;23-19-4-3-17(26-22(30)28-9-1-2-10-28)11-18(19)20-14-29-13-16(12-25-21(29)27-20)15-5-7-24-8-6-15/h6-8,14-17H,4-5,9-13H2,1-3H3,(H,30,35);3-5,11-14,24H,1-2,6-10H2,(H,26,30).

What are the key properties of tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 945.96 g/mol, XLogP of 9.76, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-[4-chloro-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 158774107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).