tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine

C90H84F8N30O5 — CID 161469501

About tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine

tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161469501) has the molecular formula C90H84F8N30O5 and a molecular weight of 1817.85 g/mol. Its IUPAC name is tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 161469501
• Molecular Formula: C90H84F8N30O5
• Molecular Weight: 1817.85 g/mol
• Exact Mass: 1816.71
• IUPAC Name: tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C1=C(c2cccc(-c3c[nH]c4ncncc34)n2)CCNC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(-c3c[nH]c4ncncc34)n2)CC1.N#CCC(=O)N1CC=C(c2cccc(-c3c[nH]c4ncncc34)n2)CC1.O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2c[nH]c3ncncc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncncc23)ncc1F
• InChI: InChI=1S/C21H23N5O2.C19H16N6O.2C17H15F4N7O.C16H15N5/c1-21(2,3)28-20(27)26-9-7-14(8-10-26)17-5-4-6-18(25-17)15-12-23-19-16(15)11-22-13-24-19;20-7-4-18(26)25-8-5-13(6-9-25)16-2-1-3-17(24-16)14-11-22-19-15(14)10-21-12-23-19;2*18-11-6-24-14(10-5-23-13-9(10)4-22-8-26-13)27-15(11)28-3-1-2-12(28)16(29)25-7-17(19,20)21;1-2-14(11-4-6-17-7-5-11)21-15(3-1)12-9-19-16-13(12)8-18-10-20-16/h4-7,11-13H,8-10H2,1-3H3,(H,22,23,24);1-3,5,10-12H,4,6,8-9H2,(H,21,22,23);2*4-6,8,12H,1-3,7H2,(H,25,29)(H,22,23,26);1-4,8-10,17H,5-7H2,(H,18,19,20)/t;;2*12-;/m..10./s1
• InChIKey: WCWPTOHPIOVSMD-HWXZJPBVSA-N
• XLogP: 13.39
• TPSA: 448.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1817.85
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 161469501) is tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine is C1=C(c2cccc(-c3c[nH]c4ncncc34)n2)CCNC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(-c3c[nH]c4ncncc34)n2)CC1.N#CCC(=O)N1CC=C(c2cccc(-c3c[nH]c4ncncc34)n2)CC1.O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2c[nH]c3ncncc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncncc23)ncc1F.

What is the InChIKey of tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is WCWPTOHPIOVSMD-HWXZJPBVSA-N. The full InChI is InChI=1S/C21H23N5O2.C19H16N6O.2C17H15F4N7O.C16H15N5/c1-21(2,3)28-20(27)26-9-7-14(8-10-26)17-5-4-6-18(25-17)15-12-23-19-16(15)11-22-13-24-19;20-7-4-18(26)25-8-5-13(6-9-25)16-2-1-3-17(24-16)14-11-22-19-15(14)10-21-12-23-19;2*18-11-6-24-14(10-5-23-13-9(10)4-22-8-26-13)27-15(11)28-3-1-2-12(28)16(29)25-7-17(19,20)21;1-2-14(11-4-6-17-7-5-11)21-15(3-1)12-9-19-16-13(12)8-18-10-20-16/h4-7,11-13H,8-10H2,1-3H3,(H,22,23,24);1-3,5,10-12H,4,6,8-9H2,(H,21,22,23);2*4-6,8,12H,1-3,7H2,(H,25,29)(H,22,23,26);1-4,8-10,17H,5-7H2,(H,18,19,20)/t;;2*12-;/m..10./s1.

What are the key properties of tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine?

tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1817.85 g/mol, XLogP of 13.39, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-oxo-3-[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile;5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161469501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).