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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C34H42ClFN8O6 — CID 139345876

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]oxypyrido[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)c2ccnc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C34H42ClFN8O6/c1-34(2,3)50-33(45)43-13-11-42(12-14-43)30-20-9-10-37-31(28(20)39-32(40-30)48-25-19-41(4)18-24(25)46-5)49-29-21-17-38-44(26-8-6-7-15-47-26)23(21)16-22(36)27(29)35/h9-10,16-17,24-26H,6-8,11-15,18-19H2,1-5H3/t24-,25-,26?/m1/s1
InChIKeyNVSVVYCGXLQAAH-YFHSQZFMSA-N
MW713.21 g/mol
LogP5.42
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]oxypyrido[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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345876) has the molecular formula C34H42ClFN8O6 and a molecular weight of 713.21 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]oxypyrido[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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139345876
Molecular FormulaC34H42ClFN8O6
Molecular Weight713.21 g/mol
Exact Mass712.29
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]oxypyrido[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)c2ccnc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C34H42ClFN8O6/c1-34(2,3)50-33(45)43-13-11-42(12-14-43)30-20-9-10-37-31(28(20)39-32(40-30)48-25-19-41(4)18-24(25)46-5)49-29-21-17-38-44(26-8-6-7-15-47-26)23(21)16-22(36)27(29)35/h9-10,16-17,24-26H,6-8,11-15,18-19H2,1-5H3/t24-,25-,26?/m1/s1
InChIKeyNVSVVYCGXLQAAH-YFHSQZFMSA-N
XLogP5.42
TPSA129.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.21
LogP ≤ 55.42
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]oxypyrido[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]oxypyrido[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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345876) 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]oxypyrido[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]oxypyrido[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]oxypyrido[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)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-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NVSVVYCGXLQAAH-YFHSQZFMSA-N. The full InChI is InChI=1S/C34H42ClFN8O6/c1-34(2,3)50-33(45)43-13-11-42(12-14-43)30-20-9-10-37-31(28(20)39-32(40-30)48-25-19-41(4)18-24(25)46-5)49-29-21-17-38-44(26-8-6-7-15-47-26)23(21)16-22(36)27(29)35/h9-10,16-17,24-26H,6-8,11-15,18-19H2,1-5H3/t24-,25-,26?/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]oxypyrido[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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 713.21 g/mol, XLogP of 5.42, 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]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).