1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H33Cl2FN8O4 — CID 139345805

IUPAC1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@@H]3CCN(CCOC)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C30H33Cl2FN8O4/c1-4-24(42)40-7-9-41(10-8-40)28-18-13-23(31)35-29(45-27-19-15-34-38-21(19)14-20(33)25(27)32)26(18)36-30(37-28)44-22-5-6-39(11-12-43-3)16-17(22)2/h4,13-15,17,22H,1,5-12,16H2,2-3H3,(H,34,38)/t17-,22-/m1/s1
InChIKeySJPJPJHRKUZOQX-VGOFRKELSA-N
MW659.55 g/mol
LogP4.71
Rot. Bonds9

About 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345805) has the molecular formula C30H33Cl2FN8O4 and a molecular weight of 659.55 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345805
Molecular FormulaC30H33Cl2FN8O4
Molecular Weight659.55 g/mol
Exact Mass658.20
IUPAC Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@@H]3CCN(CCOC)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C30H33Cl2FN8O4/c1-4-24(42)40-7-9-41(10-8-40)28-18-13-23(31)35-29(45-27-19-15-34-38-21(19)14-20(33)25(27)32)26(18)36-30(37-28)44-22-5-6-39(11-12-43-3)16-17(22)2/h4,13-15,17,22H,1,5-12,16H2,2-3H3,(H,34,38)/t17-,22-/m1/s1
InChIKeySJPJPJHRKUZOQX-VGOFRKELSA-N
XLogP4.71
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-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-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345805) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-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-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-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-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@@H]3CCN(CCOC)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SJPJPJHRKUZOQX-VGOFRKELSA-N. The full InChI is InChI=1S/C30H33Cl2FN8O4/c1-4-24(42)40-7-9-41(10-8-40)28-18-13-23(31)35-29(45-27-19-15-34-38-21(19)14-20(33)25(27)32)26(18)36-30(37-28)44-22-5-6-39(11-12-43-3)16-17(22)2/h4,13-15,17,22H,1,5-12,16H2,2-3H3,(H,34,38)/t17-,22-/m1/s1.
What are the key properties of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 659.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).