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

C35H44ClFN8O6 — CID 139345793

IUPACtert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)nc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C35H44ClFN8O6/c1-20-15-21-29(32(39-20)50-30-22-17-38-45(27-9-7-8-14-48-27)24(22)16-23(37)28(30)36)40-33(49-26-19-42(5)18-25(26)47-6)41-31(21)43-10-12-44(13-11-43)34(46)51-35(2,3)4/h15-17,25-27H,7-14,18-19H2,1-6H3/t25-,26-,27?/m1/s1
InChIKeyFOFDXLGUQKAWOJ-QMMNWOAZSA-N
MW727.24 g/mol
LogP5.73
Rot. Bonds7

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

tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345793) has the molecular formula C35H44ClFN8O6 and a molecular weight of 727.24 g/mol. Its IUPAC name is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139345793
Molecular FormulaC35H44ClFN8O6
Molecular Weight727.24 g/mol
Exact Mass726.31
IUPAC Nametert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)nc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C35H44ClFN8O6/c1-20-15-21-29(32(39-20)50-30-22-17-38-45(27-9-7-8-14-48-27)24(22)16-23(37)28(30)36)40-33(49-26-19-42(5)18-25(26)47-6)41-31(21)43-10-12-44(13-11-43)34(46)51-35(2,3)4/h15-17,25-27H,7-14,18-19H2,1-6H3/t25-,26-,27?/m1/s1
InChIKeyFOFDXLGUQKAWOJ-QMMNWOAZSA-N
XLogP5.73
TPSA129.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.24
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345793) is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)nc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FOFDXLGUQKAWOJ-QMMNWOAZSA-N. The full InChI is InChI=1S/C35H44ClFN8O6/c1-20-15-21-29(32(39-20)50-30-22-17-38-45(27-9-7-8-14-48-27)24(22)16-23(37)28(30)36)40-33(49-26-19-42(5)18-25(26)47-6)41-31(21)43-10-12-44(13-11-43)34(46)51-35(2,3)4/h15-17,25-27H,7-14,18-19H2,1-6H3/t25-,26-,27?/m1/s1.
What are the key properties of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 727.24 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6-methylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).