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

C39H51ClF2N8O5 — CID 139345810

IUPACtert-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
SMILESCN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C39H51ClF2N8O5/c1-37(2,3)28-21-48(16-17-49(28)36(51)55-38(4,5)6)33-24-12-14-43-34(31(24)45-35(46-33)53-23-39(42)13-10-15-47(7)22-39)54-32-25-20-44-50(29-11-8-9-18-52-29)27(25)19-26(41)30(32)40/h12,14,19-20,28-29H,8-11,13,15-18,21-23H2,1-7H3/t28?,29?,39-/m0/s1
InChIKeyMHUMVYAUJUCVRS-SIESVSLWSA-N
MW785.34 g/mol
LogP7.94
Rot. Bonds7

About 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

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 (PubChem CID 139345810) has the molecular formula C39H51ClF2N8O5 and a molecular weight of 785.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139345810
Molecular FormulaC39H51ClF2N8O5
Molecular Weight785.34 g/mol
Exact Mass784.36
IUPAC Nametert-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
SMILESCN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C39H51ClF2N8O5/c1-37(2,3)28-21-48(16-17-49(28)36(51)55-38(4,5)6)33-24-12-14-43-34(31(24)45-35(46-33)53-23-39(42)13-10-15-47(7)22-39)54-32-25-20-44-50(29-11-8-9-18-52-29)27(25)19-26(41)30(32)40/h12,14,19-20,28-29H,8-11,13,15-18,21-23H2,1-7H3/t28?,29?,39-/m0/s1
InChIKeyMHUMVYAUJUCVRS-SIESVSLWSA-N
XLogP7.94
TPSA120.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.34
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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
tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041405
tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 176754027
tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435385
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 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
tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175896992
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 (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 171613551
tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435403
tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 146597964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is MHUMVYAUJUCVRS-SIESVSLWSA-N. The full InChI is InChI=1S/C39H51ClF2N8O5/c1-37(2,3)28-21-48(16-17-49(28)36(51)55-38(4,5)6)33-24-12-14-43-34(31(24)45-35(46-33)53-23-39(42)13-10-15-47(7)22-39)54-32-25-20-44-50(29-11-8-9-18-52-29)27(25)19-26(41)30(32)40/h12,14,19-20,28-29H,8-11,13,15-18,21-23H2,1-7H3/t28?,29?,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 785.34 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139345810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).