3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C99H126F4N30O13 — CID 157105043

About 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 157105043) has the molecular formula C99H126F4N30O13 and a molecular weight of 2020.29 g/mol. Its IUPAC name is 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 157105043
• Molecular Formula: C99H126F4N30O13
• Molecular Weight: 2020.29 g/mol
• Exact Mass: 2019.01
• IUPAC Name: 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: C#CC1(COc2nc(C(=O)N3CCCC3C(F)(F)F)cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CC1.CC(C)(C)NC(=O)c1nc(OCC2CC2(C)F)nc(N2CCC(COc3cncnc3N)CC2)n1.C[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CC[C@@H](C)O2)n1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NCC2CC2)cc(N2CCC(COc3cncnc3N)CC2)n1
• InChI: InChI=1S/C27H30F3N7O3.C25H33N7O4.C24H30N8O3.C23H33FN8O3/c1-2-26(9-10-26)15-40-25-34-19(24(39)37-11-3-4-20(37)27(28,29)30)14-21(35-25)36-12-7-16(8-13-36)18-6-5-17(31)22(33-18)23(32)38;1-15(13-33)27-24(34)20-12-21(29-25(28-20)35-14-18-6-5-16(2)36-18)32-10-7-17(8-11-32)22-19-4-3-9-26-23(19)31-30-22;25-9-17-7-18(17)13-35-24-30-19(23(33)28-10-15-1-2-15)8-21(31-24)32-5-3-16(4-6-32)12-34-20-11-27-14-29-22(20)26;1-22(2,3)31-19(33)18-28-20(30-21(29-18)35-12-15-9-23(15,4)24)32-7-5-14(6-8-32)11-34-16-10-26-13-27-17(16)25/h1,5-6,14,16,20H,3-4,7-13,15,31H2,(H2,32,38);3-4,9,12,15-18,33H,5-8,10-11,13-14H2,1-2H3,(H,27,34)(H,26,30,31);8,11,14-18H,1-7,10,12-13H2,(H,28,33)(H2,26,27,29);10,13-15H,5-9,11-12H2,1-4H3,(H,31,33)(H2,25,26,27)/t;15-,16-,18-;17-,18+;/m.10./s1
• InChIKey: AGEWZKFISLCOPL-LJOISZKVSA-N
• XLogP: 9.10
• TPSA: 572.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.29
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 157105043) is 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is C#CC1(COc2nc(C(=O)N3CCCC3C(F)(F)F)cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CC1.CC(C)(C)NC(=O)c1nc(OCC2CC2(C)F)nc(N2CCC(COc3cncnc3N)CC2)n1.C[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CC[C@@H](C)O2)n1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NCC2CC2)cc(N2CCC(COc3cncnc3N)CC2)n1.

What is the InChIKey of 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is AGEWZKFISLCOPL-LJOISZKVSA-N. The full InChI is InChI=1S/C27H30F3N7O3.C25H33N7O4.C24H30N8O3.C23H33FN8O3/c1-2-26(9-10-26)15-40-25-34-19(24(39)37-11-3-4-20(37)27(28,29)30)14-21(35-25)36-12-7-16(8-13-36)18-6-5-17(31)22(33-18)23(32)38;1-15(13-33)27-24(34)20-12-21(29-25(28-20)35-14-18-6-5-16(2)36-18)32-10-7-17(8-11-32)22-19-4-3-9-26-23(19)31-30-22;25-9-17-7-18(17)13-35-24-30-19(23(33)28-10-15-1-2-15)8-21(31-24)32-5-3-16(4-6-32)12-34-20-11-27-14-29-22(20)26;1-22(2,3)31-19(33)18-28-20(30-21(29-18)35-12-15-9-23(15,4)24)32-7-5-14(6-8-32)11-34-16-10-26-13-27-17(16)25/h1,5-6,14,16,20H,3-4,7-13,15,31H2,(H2,32,38);3-4,9,12,15-18,33H,5-8,10-11,13-14H2,1-2H3,(H,27,34)(H,26,30,31);8,11,14-18H,1-7,10,12-13H2,(H,28,33)(H2,26,27,29);10,13-15H,5-9,11-12H2,1-4H3,(H,31,33)(H2,25,26,27)/t;15-,16-,18-;17-,18+;/m.10./s1.

What are the key properties of 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 2020.29 g/mol, XLogP of 9.10, 33 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[1-[2-[(1-ethynylcyclopropyl)methoxy]-6-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide;4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(cyclopropylmethyl)pyrimidine-4-carboxamide;N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2R,5R)-5-methyloxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 157105043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).