N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one

C110H141F3N28O13 — CID 159891252

About N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one

N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one (PubChem CID 159891252) has the molecular formula C110H141F3N28O13 and a molecular weight of 2120.51 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
• PubChem CID: 159891252
• Molecular Formula: C110H141F3N28O13
• Molecular Weight: 2120.51 g/mol
• Exact Mass: 2119.12
• IUPAC Name: N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
• SMILES: C#CC1(COc2nc(C(=O)N[C@@H](C)C(F)(F)F)cc(N3CCC(c4[nH]nc5nccc(OCCN(C)C)c45)CC3)n2)CC1.CC[C@@H](C)CC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(O[C@@H](C)COC)n1.CC[C@@H](C)NC(=O)c1cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)nc(OCc2ccccc2)n1.COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CN(C)C)nc(OCC5CC5)n4)CC3)c12
• InChI: InChI=1S/C29H35F3N8O3.C28H33N7O3.C27H37N5O4.C26H36N8O3/c1-5-28(9-10-28)17-43-27-35-20(26(41)34-18(2)29(30,31)32)16-22(36-27)40-12-7-19(8-13-40)24-23-21(42-15-14-39(3)4)6-11-33-25(23)38-37-24;1-4-18(2)30-27(36)21-16-23(32-28(31-21)38-17-19-8-6-5-7-9-19)35-14-11-20(12-15-35)25-24-22(37-3)10-13-29-26(24)34-33-25;1-6-17(2)13-22(33)21-14-24(31-27(30-21)36-18(3)16-34-4)32-11-8-19(9-12-32)20-15-29-26-25(20)23(35-5)7-10-28-26;1-16(14-33(2)3)28-25(35)19-13-21(30-26(29-19)37-15-17-5-6-17)34-11-8-18(9-12-34)23-22-20(36-4)7-10-27-24(22)32-31-23/h1,6,11,16,18-19H,7-10,12-15,17H2,2-4H3,(H,34,41)(H,33,37,38);5-10,13,16,18,20H,4,11-12,14-15,17H2,1-3H3,(H,30,36)(H,29,33,34);7,10,14-15,17-19H,6,8-9,11-13,16H2,1-5H3,(H,28,29);7,10,13,16-18H,5-6,8-9,11-12,14-15H2,1-4H3,(H,28,35)(H,27,31,32)/t2*18-;17-,18+;16-/m0111/s1
• InChIKey: NUTXNVLYIWPFOP-WNOUCAMASA-N
• XLogP: 15.18
• TPSA: 463.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.51
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?

The IUPAC name of N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one (CID 159891252) is N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one.

What is the SMILES notation for N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?

The canonical SMILES for N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one is C#CC1(COc2nc(C(=O)N[C@@H](C)C(F)(F)F)cc(N3CCC(c4[nH]nc5nccc(OCCN(C)C)c45)CC3)n2)CC1.CC[C@@H](C)CC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(O[C@@H](C)COC)n1.CC[C@@H](C)NC(=O)c1cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)nc(OCc2ccccc2)n1.COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CN(C)C)nc(OCC5CC5)n4)CC3)c12.

What is the InChIKey of N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?

The InChIKey is NUTXNVLYIWPFOP-WNOUCAMASA-N. The full InChI is InChI=1S/C29H35F3N8O3.C28H33N7O3.C27H37N5O4.C26H36N8O3/c1-5-28(9-10-28)17-43-27-35-20(26(41)34-18(2)29(30,31)32)16-22(36-27)40-12-7-19(8-13-40)24-23-21(42-15-14-39(3)4)6-11-33-25(23)38-37-24;1-4-18(2)30-27(36)21-16-23(32-28(31-21)38-17-19-8-6-5-7-9-19)35-14-11-20(12-15-35)25-24-22(37-3)10-13-29-26(24)34-33-25;1-6-17(2)13-22(33)21-14-24(31-27(30-21)36-18(3)16-34-4)32-11-8-19(9-12-32)20-15-29-26-25(20)23(35-5)7-10-28-26;1-16(14-33(2)3)28-25(35)19-13-21(30-26(29-19)37-15-17-5-6-17)34-11-8-18(9-12-34)23-22-20(36-4)7-10-27-24(22)32-31-23/h1,6,11,16,18-19H,7-10,12-15,17H2,2-4H3,(H,34,41)(H,33,37,38);5-10,13,16,18,20H,4,11-12,14-15,17H2,1-3H3,(H,30,36)(H,29,33,34);7,10,14-15,17-19H,6,8-9,11-13,16H2,1-5H3,(H,28,29);7,10,13,16-18H,5-6,8-9,11-12,14-15H2,1-4H3,(H,28,35)(H,27,31,32)/t2*18-;17-,18+;16-/m0111/s1.

What are the key properties of N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?

N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one has a molecular weight of 2120.51 g/mol, XLogP of 15.18, 41 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide;2-(cyclopropylmethoxy)-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide;(3R)-1-[2-[(2S)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one is sourced from PubChem (CID 159891252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).