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

C86H90Cl5FN24O10 — CID 158967179

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

1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158967179) has the molecular formula C86H90Cl5FN24O10 and a molecular weight of 1816.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158967179
• Molecular Formula: C86H90Cl5FN24O10
• Molecular Weight: 1816.09 g/mol
• Exact Mass: 1812.57
• IUPAC Name: 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C#CCN1C[C@@H](OC)[C@H](Oc2nc(N3CCN(C(=O)C=C)CC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Oc4c(Cl)c(C)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](C)CN3C)nc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1
• InChI: InChI=1S/C29H32Cl2N8O3.C29H28ClFN8O4.C28H30Cl2N8O3/c1-5-24(40)38-6-8-39(9-7-38)27-19-11-23(31)33-28(42-26-17(3)21(30)12-22-20(26)13-32-36-22)25(19)34-29(35-27)41-15-18-10-16(2)14-37(18)4;1-4-8-37-15-21(41-3)22(16-37)42-29-34-25-17(27(35-29)39-11-9-38(10-12-39)23(40)5-2)6-7-32-28(25)43-26-18-14-33-36-20(18)13-19(31)24(26)30;1-4-22(39)37-8-10-38(11-9-37)26-18-13-21(29)32-27(41-25-19-14-31-35-20(19)12-16(2)23(25)30)24(18)33-28(34-26)40-15-17-6-5-7-36(17)3/h5,11-13,16,18H,1,6-10,14-15H2,2-4H3,(H,32,36);1,5-7,13-14,21-22H,2,8-12,15-16H2,3H3,(H,33,36);4,12-14,17H,1,5-11,15H2,2-3H3,(H,31,35)/t16-,18-;21-,22-;17-/m010/s1
• InChIKey: JNIVKRTUCUUCDM-KNQXDGFOSA-N
• XLogP: 12.51
• TPSA: 347.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.09
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158967179) is 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C#CCN1C[C@@H](OC)[C@H](Oc2nc(N3CCN(C(=O)C=C)CC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Oc4c(Cl)c(C)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](C)CN3C)nc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.

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

The InChIKey is JNIVKRTUCUUCDM-KNQXDGFOSA-N. The full InChI is InChI=1S/C29H32Cl2N8O3.C29H28ClFN8O4.C28H30Cl2N8O3/c1-5-24(40)38-6-8-39(9-7-38)27-19-11-23(31)33-28(42-26-17(3)21(30)12-22-20(26)13-32-36-22)25(19)34-29(35-27)41-15-18-10-16(2)14-37(18)4;1-4-8-37-15-21(41-3)22(16-37)42-29-34-25-17(27(35-29)39-11-9-38(10-12-39)23(40)5-2)6-7-32-28(25)43-26-18-14-33-36-20(18)13-19(31)24(26)30;1-4-22(39)37-8-10-38(11-9-37)26-18-13-21(29)32-27(41-25-19-14-31-35-20(19)12-16(2)23(25)30)24(18)33-28(34-26)40-15-17-6-5-7-36(17)3/h5,11-13,16,18H,1,6-10,14-15H2,2-4H3,(H,32,36);1,5-7,13-14,21-22H,2,8-12,15-16H2,3H3,(H,33,36);4,12-14,17H,1,5-11,15H2,2-3H3,(H,31,35)/t16-,18-;21-,22-;17-/m010/s1.

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

1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1816.09 g/mol, XLogP of 12.51, 22 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-[(3R,4R)-4-methoxy-1-prop-2-ynylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158967179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).