5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide

C106H112ClF8N27O15 — CID 159091984

About 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide

5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 159091984) has the molecular formula C106H112ClF8N27O15 and a molecular weight of 2191.67 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 159091984
• Molecular Formula: C106H112ClF8N27O15
• Molecular Weight: 2191.67 g/mol
• Exact Mass: 2189.84
• IUPAC Name: 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.COc1nc(Cl)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.N#Cc1cc(-c2cc(N)ncn2)ccc1F
• InChI: InChI=1S/C30H33F2N7O5.C26H27F2N7O3.C20H17FN6O2.C11H7FN4.C10H17F2NO3.C9H11ClN2O2/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5;1-34(2)25(36)18-6-8-22(33-24(18)37-4)32-23-12-19(30-15-31-23)16-5-7-20(17(11-16)13-29)38-21-9-10-35(3)14-26(21,27)28;1-27(2)20(28)14-5-7-17(26-19(14)29-3)25-18-9-16(23-11-24-18)12-4-6-15(21)13(8-12)10-22;12-9-2-1-7(3-8(9)5-13)10-4-11(14)16-6-15-10;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-12(2)9(13)6-4-5-7(10)11-8(6)14-3/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37);5-8,11-12,15,21H,9-10,14H2,1-4H3,(H,30,31,32,33);4-9,11H,1-3H3,(H,23,24,25,26);1-4,6H,(H2,14,15,16);7,14H,4-6H2,1-3H3;4-5H,1-3H3
• InChIKey: KCEHTTBRSXEJAX-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 531.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.67
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide (CID 159091984) is 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.COc1nc(Cl)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.N#Cc1cc(-c2cc(N)ncn2)ccc1F.

What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is KCEHTTBRSXEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O5.C26H27F2N7O3.C20H17FN6O2.C11H7FN4.C10H17F2NO3.C9H11ClN2O2/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5;1-34(2)25(36)18-6-8-22(33-24(18)37-4)32-23-12-19(30-15-31-23)16-5-7-20(17(11-16)13-29)38-21-9-10-35(3)14-26(21,27)28;1-27(2)20(28)14-5-7-17(26-19(14)29-3)25-18-9-16(23-11-24-18)12-4-6-15(21)13(8-12)10-22;12-9-2-1-7(3-8(9)5-13)10-4-11(14)16-6-15-10;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-12(2)9(13)6-4-5-7(10)11-8(6)14-3/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37);5-8,11-12,15,21H,9-10,14H2,1-4H3,(H,30,31,32,33);4-9,11H,1-3H3,(H,23,24,25,26);1-4,6H,(H2,14,15,16);7,14H,4-6H2,1-3H3;4-5H,1-3H3.

What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide?

5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 2191.67 g/mol, XLogP of 16.28, 22 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;6-chloro-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoro-1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 159091984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).