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

C34H42ClFN8O5 — CID 139346129

IUPACtert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccnc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C34H42ClFN8O5/c1-34(2,3)49-33(45)43-15-13-42(14-16-43)30-22-10-11-37-31(28(22)39-32(40-30)47-20-21-8-7-12-41(21)4)48-29-23-19-38-44(26-9-5-6-17-46-26)25(23)18-24(36)27(29)35/h10-11,18-19,21,26H,5-9,12-17,20H2,1-4H3/t21-,26?/m0/s1
InChIKeyBOVAQZVAEQUPPW-GVNKFJBHSA-N
MW697.21 g/mol
LogP6.19
Rot. Bonds7

About tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139346129) has the molecular formula C34H42ClFN8O5 and a molecular weight of 697.21 g/mol. Its IUPAC name is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139346129
Molecular FormulaC34H42ClFN8O5
Molecular Weight697.21 g/mol
Exact Mass696.30
IUPAC Nametert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccnc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C34H42ClFN8O5/c1-34(2,3)49-33(45)43-15-13-42(14-16-43)30-22-10-11-37-31(28(22)39-32(40-30)47-20-21-8-7-12-41(21)4)48-29-23-19-38-44(26-9-5-6-17-46-26)25(23)18-24(36)27(29)35/h10-11,18-19,21,26H,5-9,12-17,20H2,1-4H3/t21-,26?/m0/s1
InChIKeyBOVAQZVAEQUPPW-GVNKFJBHSA-N
XLogP6.19
TPSA120.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.21
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139346129) is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccnc(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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BOVAQZVAEQUPPW-GVNKFJBHSA-N. The full InChI is InChI=1S/C34H42ClFN8O5/c1-34(2,3)49-33(45)43-15-13-42(14-16-43)30-22-10-11-37-31(28(22)39-32(40-30)47-20-21-8-7-12-41(21)4)48-29-23-19-38-44(26-9-5-6-17-46-26)25(23)18-24(36)27(29)35/h10-11,18-19,21,26H,5-9,12-17,20H2,1-4H3/t21-,26?/m0/s1.
What are the key properties of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 697.21 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139346129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).