1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C111H101F4N39O8 — CID 167618473

About 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167618473) has the molecular formula C111H101F4N39O8 and a molecular weight of 2185.29 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167618473
• Molecular Formula: C111H101F4N39O8
• Molecular Weight: 2185.29 g/mol
• Exact Mass: 2183.86
• IUPAC Name: 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C[C@@H]1C.C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C[C@H]1C.C=CC(=O)N1C[C@@H]2CC[C@H]1CN2c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1
• InChI: InChI=1S/C28H25FN10O2.C28H27FN10O2.C28H24FN9O2.C27H25FN10O2/c1-3-24(40)37-12-18-5-4-17(37)13-38(18)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(16(2)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39;1-5-24(40)37-12-17(3)38(13-16(37)2)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(18(4)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39;1-4-24(39)37-9-7-18(11-16(37)2)27-30-13-21-26(36-27)28(33-14-31-21)35-20-5-6-22(17(3)25(20)29)40-19-8-10-38-23(12-19)32-15-34-38;1-4-23(39)36-9-10-37(16(2)13-36)27-29-12-20-25(35-27)26(32-14-30-20)34-19-5-6-21(17(3)24(19)28)40-18-7-8-38-22(11-18)31-15-33-38/h3,6-11,14-15,17-18H,1,4-5,12-13H2,2H3,(H,31,33,35);5-11,14-17H,1,12-13H2,2-4H3,(H,31,33,35);4-8,10,12-16H,1,9,11H2,2-3H3,(H,31,33,35);4-8,11-12,14-16H,1,9-10,13H2,2-3H3,(H,30,32,34)/t17-,18-;16-,17-;2*16-/m0100/s1
• InChIKey: MCCUPBHLWUWFBF-UKDZPIHNSA-N
• XLogP: 16.17
• TPSA: 503.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.29
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 167618473) is 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C[C@@H]1C.C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)[C@@H](C)C1.C=CC(=O)N1C[C@@H](C)N(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C[C@H]1C.C=CC(=O)N1C[C@@H]2CC[C@H]1CN2c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1.

What is the InChIKey of 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is MCCUPBHLWUWFBF-UKDZPIHNSA-N. The full InChI is InChI=1S/C28H25FN10O2.C28H27FN10O2.C28H24FN9O2.C27H25FN10O2/c1-3-24(40)37-12-18-5-4-17(37)13-38(18)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(16(2)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39;1-5-24(40)37-12-17(3)38(13-16(37)2)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(18(4)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39;1-4-24(39)37-9-7-18(11-16(37)2)27-30-13-21-26(36-27)28(33-14-31-21)35-20-5-6-22(17(3)25(20)29)40-19-8-10-38-23(12-19)32-15-34-38;1-4-23(39)36-9-10-37(16(2)13-36)27-29-12-20-25(35-27)26(32-14-30-20)34-19-5-6-21(17(3)24(19)28)40-18-7-8-38-22(11-18)31-15-33-38/h3,6-11,14-15,17-18H,1,4-5,12-13H2,2H3,(H,31,33,35);5-11,14-17H,1,12-13H2,2-4H3,(H,31,33,35);4-8,10,12-16H,1,9,11H2,2-3H3,(H,31,33,35);4-8,11-12,14-16H,1,9-10,13H2,2-3H3,(H,30,32,34)/t17-,18-;16-,17-;2*16-/m0100/s1.

What are the key properties of 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2185.29 g/mol, XLogP of 16.17, 24 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one;1-[(2R,5R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167618473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).