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

C33H36Cl2FN9O4 — CID 139345919

IUPACtert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC1(C#N)CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C33H36Cl2FN9O4/c1-32(2,3)49-31(46)43-10-8-42(9-11-43)28-19-13-23(34)39-29(26(19)40-30(41-28)44-17-33(4,16-37)18-44)48-27-20-15-38-45(24-7-5-6-12-47-24)22(20)14-21(36)25(27)35/h13-15,24H,5-12,17-18H2,1-4H3
InChIKeyGWHPELXWHWIOFY-UHFFFAOYSA-N
MW712.61 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345919) has the molecular formula C33H36Cl2FN9O4 and a molecular weight of 712.61 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-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139345919
Molecular FormulaC33H36Cl2FN9O4
Molecular Weight712.61 g/mol
Exact Mass711.23
IUPAC Nametert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC1(C#N)CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C33H36Cl2FN9O4/c1-32(2,3)49-31(46)43-10-8-42(9-11-43)28-19-13-23(34)39-29(26(19)40-30(41-28)44-17-33(4,16-37)18-44)48-27-20-15-38-45(24-7-5-6-12-47-24)22(20)14-21(36)25(27)35/h13-15,24H,5-12,17-18H2,1-4H3
InChIKeyGWHPELXWHWIOFY-UHFFFAOYSA-N
XLogP6.72
TPSA134.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345810
6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
CID 159706359
tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
CID 175385451
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 167265827
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
CID 171613391
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175760836
tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171613467
tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 167526322
tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175897055

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-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345919) is tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC1(C#N)CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)nc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1.
What is the InChIKey of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GWHPELXWHWIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2FN9O4/c1-32(2,3)49-31(46)43-10-8-42(9-11-43)28-19-13-23(34)39-29(26(19)40-30(41-28)44-17-33(4,16-37)18-44)48-27-20-15-38-45(24-7-5-6-12-47-24)22(20)14-21(36)25(27)35/h13-15,24H,5-12,17-18H2,1-4H3.
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-(3-cyano-3-methylazetidin-1-yl)pyrido[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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 712.61 g/mol, XLogP of 6.72, 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-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).