tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H32Cl2FN7O6S — CID 139345934

IUPACtert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(Cl)cc23)CC1
InChIInChI=1S/C29H32Cl2FN7O6S/c1-29(2,3)45-28(40)38-10-8-37(9-11-38)25-16-13-20(30)34-26(23(16)35-27(36-25)46(4,41)42)44-24-17-15-33-39(21-7-5-6-12-43-21)19(17)14-18(32)22(24)31/h13-15,21H,5-12H2,1-4H3
InChIKeyIZMCVTHMXFWRNH-UHFFFAOYSA-N
MW696.59 g/mol
LogP5.77
Rot. Bonds5

About tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345934) has the molecular formula C29H32Cl2FN7O6S and a molecular weight of 696.59 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139345934
Molecular FormulaC29H32Cl2FN7O6S
Molecular Weight696.59 g/mol
Exact Mass695.15
IUPAC Nametert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(Cl)cc23)CC1
InChIInChI=1S/C29H32Cl2FN7O6S/c1-29(2,3)45-28(40)38-10-8-37(9-11-38)25-16-13-20(30)34-26(23(16)35-27(36-25)46(4,41)42)44-24-17-15-33-39(21-7-5-6-12-43-21)19(17)14-18(32)22(24)31/h13-15,21H,5-12H2,1-4H3
InChIKeyIZMCVTHMXFWRNH-UHFFFAOYSA-N
XLogP5.77
TPSA141.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345934) is tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IZMCVTHMXFWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O6S/c1-29(2,3)45-28(40)38-10-8-37(9-11-38)25-16-13-20(30)34-26(23(16)35-27(36-25)46(4,41)42)44-24-17-15-33-39(21-7-5-6-12-43-21)19(17)14-18(32)22(24)31/h13-15,21H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 696.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).