N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

C99H131F3N30O15 — CID 157392972

About N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 157392972) has the molecular formula C99H131F3N30O15 and a molecular weight of 2038.33 g/mol. Its IUPAC name is N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 157392972
• Molecular Formula: C99H131F3N30O15
• Molecular Weight: 2038.33 g/mol
• Exact Mass: 2037.04
• IUPAC Name: N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
• SMILES: CC1CCC(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)O1.CC1CCC(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)O1.COC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)C(C)(C)N)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5CCCO5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
• InChI: InChI=1S/C25H36N8O3.2C25H33N7O4.C24H29F3N8O4/c1-15(14-35-5)36-24-29-19(23(34)28-16(2)25(3,4)26)13-20(30-24)33-11-8-17(9-12-33)21-18-7-6-10-27-22(18)32-31-21;2*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;1-13(24(25,26)27)29-21(36)20-30-22(32-23(31-20)39-12-15-4-3-11-38-15)35-9-6-14(7-10-35)18-17-16(37-2)5-8-28-19(17)34-33-18/h6-7,10,13,15-17H,8-9,11-12,14,26H2,1-5H3,(H,28,34)(H,27,31,32);2*3-4,9,12,15-18,33H,5-8,10-11,13-14H2,1-2H3,(H,27,34)(H,26,30,31);5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,29,36)(H,28,33,34)/t15-,16+;2*15-,16?,18?;13-,15+/m1110/s1
• InChIKey: BMFPDMMMKYKTME-HNPOQXCESA-N
• XLogP: 9.55
• TPSA: 561.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.33
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 157392972) is N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is CC1CCC(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)O1.CC1CCC(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)O1.COC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)C(C)(C)N)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5CCCO5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12.

What is the InChIKey of N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is BMFPDMMMKYKTME-HNPOQXCESA-N. The full InChI is InChI=1S/C25H36N8O3.2C25H33N7O4.C24H29F3N8O4/c1-15(14-35-5)36-24-29-19(23(34)28-16(2)25(3,4)26)13-20(30-24)33-11-8-17(9-12-33)21-18-7-6-10-27-22(18)32-31-21;2*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;1-13(24(25,26)27)29-21(36)20-30-22(32-23(31-20)39-12-15-4-3-11-38-15)35-9-6-14(7-10-35)18-17-16(37-2)5-8-28-19(17)34-33-18/h6-7,10,13,15-17H,8-9,11-12,14,26H2,1-5H3,(H,28,34)(H,27,31,32);2*3-4,9,12,15-18,33H,5-8,10-11,13-14H2,1-2H3,(H,27,34)(H,26,30,31);5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,29,36)(H,28,33,34)/t15-,16+;2*15-,16?,18?;13-,15+/m1110/s1.

What are the key properties of N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?

N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 2038.33 g/mol, XLogP of 9.55, 33 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-3-methylbutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;bis(N-[(2R)-1-hydroxypropan-2-yl]-2-[(5-methyloxolan-2-yl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide);4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 157392972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).