tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate

C34H41N9O4 — CID 121272347

IUPACtert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate
SMILESCn1nc(CCN2CCOCC2)c2ccc(C3CN(c4nccc(Nc5ccc6cnn(C(=O)OC(C)(C)C)c6c5)n4)CCO3)cc21
InChIInChI=1S/C34H41N9O4/c1-34(2,3)47-33(44)43-28-20-25(7-5-24(28)21-36-43)37-31-9-11-35-32(38-31)42-15-18-46-30(22-42)23-6-8-26-27(39-40(4)29(26)19-23)10-12-41-13-16-45-17-14-41/h5-9,11,19-21,30H,10,12-18,22H2,1-4H3,(H,35,37,38)
InChIKeyCQAJEBRMDUSWMN-UHFFFAOYSA-N
MW639.76 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate

tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate (PubChem CID 121272347) has the molecular formula C34H41N9O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate
PubChem CID121272347
Molecular FormulaC34H41N9O4
Molecular Weight639.76 g/mol
Exact Mass639.33
IUPAC Nametert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate
SMILESCn1nc(CCN2CCOCC2)c2ccc(C3CN(c4nccc(Nc5ccc6cnn(C(=O)OC(C)(C)C)c6c5)n4)CCO3)cc21
InChIInChI=1S/C34H41N9O4/c1-34(2,3)47-33(44)43-28-20-25(7-5-24(28)21-36-43)37-31-9-11-35-32(38-31)42-15-18-46-30(22-42)23-6-8-26-27(39-40(4)29(26)19-23)10-12-41-13-16-45-17-14-41/h5-9,11,19-21,30H,10,12-18,22H2,1-4H3,(H,35,37,38)
InChIKeyCQAJEBRMDUSWMN-UHFFFAOYSA-N
XLogP4.69
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate (CID 121272347) is tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate is Cn1nc(CCN2CCOCC2)c2ccc(C3CN(c4nccc(Nc5ccc6cnn(C(=O)OC(C)(C)C)c6c5)n4)CCO3)cc21.
What is the InChIKey of tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is CQAJEBRMDUSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O4/c1-34(2,3)47-33(44)43-28-20-25(7-5-24(28)21-36-43)37-31-9-11-35-32(38-31)42-15-18-46-30(22-42)23-6-8-26-27(39-40(4)29(26)19-23)10-12-41-13-16-45-17-14-41/h5-9,11,19-21,30H,10,12-18,22H2,1-4H3,(H,35,37,38).
What are the key properties of tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[2-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 121272347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).