4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C101H125F4N25O13S — CID 160722819

About 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 160722819) has the molecular formula C101H125F4N25O13S and a molecular weight of 2005.33 g/mol. Its IUPAC name is 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 160722819
• Molecular Formula: C101H125F4N25O13S
• Molecular Weight: 2005.33 g/mol
• Exact Mass: 2003.95
• IUPAC Name: 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-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)N3C[C@H](F)[C@@H](F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.CC(CS(C)(=O)=O)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1.CC[C@@H](C)CC(=O)c1cc(N2CCC(C3=CCc4ncccc43)CC2)nc(O[C@@H](C)COC)n1.Nc1ccncc1OCC1CCN(c2nc(OCC3CC3(F)F)nc(C(=O)NC3CCC3)n2)CC1
• InChI: InChI=1S/C27H36N4O3.C26H27F2N7O2.C25H33N7O5S.C23H29F2N7O3/c1-5-18(2)15-25(32)24-16-26(30-27(29-24)34-19(3)17-33-4)31-13-10-20(11-14-31)21-8-9-23-22(21)7-6-12-28-23;1-2-26(7-8-26)15-37-25-30-20(24(36)35-13-18(27)19(28)14-35)12-21(31-25)34-10-5-16(6-11-34)22-17-4-3-9-29-23(17)33-32-22;1-16(15-38(2,34)35)27-24(33)20-13-21(29-25(28-20)37-14-18-5-4-12-36-18)32-10-7-17(8-11-32)22-19-6-3-9-26-23(19)31-30-22;24-23(25)10-15(23)13-35-22-30-19(20(33)28-16-2-1-3-16)29-21(31-22)32-8-5-14(6-9-32)12-34-18-11-27-7-4-17(18)26/h6-8,12,16,18-20H,5,9-11,13-15,17H2,1-4H3;1,3-4,9,12,16,18-19H,5-8,10-11,13-15H2,(H,29,32,33);3,6,9,13,16-18H,4-5,7-8,10-12,14-15H2,1-2H3,(H,27,33)(H,26,30,31);4,7,11,14-16H,1-3,5-6,8-10,12-13H2,(H2,26,27)(H,28,33)/t18-,19+;18-,19-;16?,18-;/m101./s1
• InChIKey: RTIBKBRXWWHCNX-HWMBTQDVSA-N
• XLogP: 12.13
• TPSA: 458.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.33
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 160722819) is 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-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 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-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)N3C[C@H](F)[C@@H](F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.CC(CS(C)(=O)=O)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1.CC[C@@H](C)CC(=O)c1cc(N2CCC(C3=CCc4ncccc43)CC2)nc(O[C@@H](C)COC)n1.Nc1ccncc1OCC1CCN(c2nc(OCC3CC3(F)F)nc(C(=O)NC3CCC3)n2)CC1.

What is the InChIKey of 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is RTIBKBRXWWHCNX-HWMBTQDVSA-N. The full InChI is InChI=1S/C27H36N4O3.C26H27F2N7O2.C25H33N7O5S.C23H29F2N7O3/c1-5-18(2)15-25(32)24-16-26(30-27(29-24)34-19(3)17-33-4)31-13-10-20(11-14-31)21-8-9-23-22(21)7-6-12-28-23;1-2-26(7-8-26)15-37-25-30-20(24(36)35-13-18(27)19(28)14-35)12-21(31-25)34-10-5-16(6-11-34)22-17-4-3-9-29-23(17)33-32-22;1-16(15-38(2,34)35)27-24(33)20-13-21(29-25(28-20)37-14-18-5-4-12-36-18)32-10-7-17(8-11-32)22-19-6-3-9-26-23(19)31-30-22;24-23(25)10-15(23)13-35-22-30-19(20(33)28-16-2-1-3-16)29-21(31-22)32-8-5-14(6-9-32)12-34-18-11-27-7-4-17(18)26/h6-8,12,16,18-20H,5,9-11,13-15,17H2,1-4H3;1,3-4,9,12,16,18-19H,5-8,10-11,13-15H2,(H,29,32,33);3,6,9,13,16-18H,4-5,7-8,10-12,14-15H2,1-2H3,(H,27,33)(H,26,30,31);4,7,11,14-16H,1-3,5-6,8-10,12-13H2,(H2,26,27)(H,28,33)/t18-,19+;18-,19-;16?,18-;/m101./s1.

What are the key properties of 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 2005.33 g/mol, XLogP of 12.13, 34 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-cyclobutyl-6-[(2,2-difluorocyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide;(3R)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-3-methylpentan-1-one;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-ethynylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;N-(1-methylsulfonylpropan-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 160722819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).