5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide

C83H79F6N11O5S — CID 159755736

About 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide

5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 159755736) has the molecular formula C83H79F6N11O5S and a molecular weight of 1456.67 g/mol. Its IUPAC name is 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 159755736
• Molecular Formula: C83H79F6N11O5S
• Molecular Weight: 1456.67 g/mol
• Exact Mass: 1455.59
• IUPAC Name: 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: CC(C)c1c(Cc2ccccc2)c2cc(NC3CCCC3)ncn2c1C(=O)NCc1ccc(F)c(F)c1.CC(C)c1c(Cc2ccccc2)c2nc(Oc3nccs3)ccn2c1C(=O)NCc1ccc(F)c(F)c1.CC(C)c1c(Cc2ccccc2)c2ncc(O)cn2c1C(=O)NCc1ccc(F)c(F)c1
• InChI: InChI=1S/C30H32F2N4O.C28H24F2N4O2S.C25H23F2N3O2/c1-19(2)28-23(14-20-8-4-3-5-9-20)26-16-27(35-22-10-6-7-11-22)34-18-36(26)29(28)30(37)33-17-21-12-13-24(31)25(32)15-21;1-17(2)24-20(14-18-6-4-3-5-7-18)26-33-23(36-28-31-11-13-37-28)10-12-34(26)25(24)27(35)32-16-19-8-9-21(29)22(30)15-19;1-15(2)22-19(10-16-6-4-3-5-7-16)24-28-13-18(31)14-30(24)23(22)25(32)29-12-17-8-9-20(26)21(27)11-17/h3-5,8-9,12-13,15-16,18-19,22,35H,6-7,10-11,14,17H2,1-2H3,(H,33,37);3-13,15,17H,14,16H2,1-2H3,(H,32,35);3-9,11,13-15,31H,10,12H2,1-2H3,(H,29,32)
• InChIKey: NEFTXUAYAQXQBP-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 193.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.67
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 159755736) is 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(C)c1c(Cc2ccccc2)c2cc(NC3CCCC3)ncn2c1C(=O)NCc1ccc(F)c(F)c1.CC(C)c1c(Cc2ccccc2)c2nc(Oc3nccs3)ccn2c1C(=O)NCc1ccc(F)c(F)c1.CC(C)c1c(Cc2ccccc2)c2ncc(O)cn2c1C(=O)NCc1ccc(F)c(F)c1.

What is the InChIKey of 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is NEFTXUAYAQXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O.C28H24F2N4O2S.C25H23F2N3O2/c1-19(2)28-23(14-20-8-4-3-5-9-20)26-16-27(35-22-10-6-7-11-22)34-18-36(26)29(28)30(37)33-17-21-12-13-24(31)25(32)15-21;1-17(2)24-20(14-18-6-4-3-5-7-18)26-33-23(36-28-31-11-13-37-28)10-12-34(26)25(24)27(35)32-16-19-8-9-21(29)22(30)15-19;1-15(2)22-19(10-16-6-4-3-5-7-16)24-28-13-18(31)14-30(24)23(22)25(32)29-12-17-8-9-20(26)21(27)11-17/h3-5,8-9,12-13,15-16,18-19,22,35H,6-7,10-11,14,17H2,1-2H3,(H,33,37);3-13,15,17H,14,16H2,1-2H3,(H,32,35);3-9,11,13-15,31H,10,12H2,1-2H3,(H,29,32).

What are the key properties of 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide?

5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 1456.67 g/mol, XLogP of 18.08, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-6-propan-2-ylpyrrolo[1,2-c]pyrimidine-7-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-3-hydroxy-7-propan-2-ylpyrrolo[1,2-a]pyrimidine-6-carboxamide;8-benzyl-N-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-2-(1,3-thiazol-2-yloxy)pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 159755736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).