1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C82H78Cl3F4N23O10 — CID 160777471

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160777471) has the molecular formula C82H78Cl3F4N23O10 and a molecular weight of 1728.03 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 160777471
• Molecular Formula: C82H78Cl3F4N23O10
• Molecular Weight: 1728.03 g/mol
• Exact Mass: 1725.53
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(F)CCN(C)CC3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@H]3CN(C)C[C@@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccccc3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H29ClF2N8O3.C27H28ClFN8O4.C27H21ClFN7O3/c1-3-21(40)38-10-12-39(13-11-38)25-17-4-7-32-26(42-24-18-15-33-36-20(18)14-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)5-8-37(2)9-6-28;1-4-21(38)36-7-9-37(10-8-36)25-15-5-6-30-26(41-24-16-12-31-34-18(16)11-17(29)22(24)28)23(15)32-27(33-25)40-20-14-35(2)13-19(20)39-3;1-2-21(37)35-10-12-36(13-11-35)25-17-8-9-30-26(23(17)32-27(33-25)38-16-6-4-3-5-7-16)39-24-18-15-31-34-20(18)14-19(29)22(24)28/h3-4,7,14-15H,1,5-6,8-13,16H2,2H3,(H,33,36);4-6,11-12,19-20H,1,7-10,13-14H2,2-3H3,(H,31,34);2-9,14-15H,1,10-13H2,(H,31,34)/t;19-,20-;/m.0./s1
• InChIKey: SADGCEGXJVRHLM-LWBSKIGYSA-N
• XLogP: 12.27
• TPSA: 343.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.03
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 160777471) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3(F)CCN(C)CC3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@H]3CN(C)C[C@@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccccc3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SADGCEGXJVRHLM-LWBSKIGYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3.C27H28ClFN8O4.C27H21ClFN7O3/c1-3-21(40)38-10-12-39(13-11-38)25-17-4-7-32-26(42-24-18-15-33-36-20(18)14-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)5-8-37(2)9-6-28;1-4-21(38)36-7-9-37(10-8-36)25-15-5-6-30-26(41-24-16-12-31-34-18(16)11-17(29)22(24)28)23(15)32-27(33-25)40-20-14-35(2)13-19(20)39-3;1-2-21(37)35-10-12-36(13-11-35)25-17-8-9-30-26(23(17)32-27(33-25)38-16-6-4-3-5-7-16)39-24-18-15-31-34-20(18)14-19(29)22(24)28/h3-4,7,14-15H,1,5-6,8-13,16H2,2H3,(H,33,36);4-6,11-12,19-20H,1,7-10,13-14H2,2-3H3,(H,31,34);2-9,14-15H,1,10-13H2,(H,31,34)/t;19-,20-;/m.0./s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1728.03 g/mol, XLogP of 12.27, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-phenoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160777471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).