tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate

C36H46N6O9 — CID 129012682

IUPACtert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c4)c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C36H46N6O9/c1-8-42(9-2)25-11-12-26-24(18-30(43)50-27(26)19-25)21-49-35(45)41-33-39-20-23(32(37)40-33)15-22-16-28(46-6)31(29(17-22)47-7)48-14-10-13-38-34(44)51-36(3,4)5/h11-12,16-20H,8-10,13-15,21H2,1-7H3,(H,38,44)(H3,37,39,40,41,45)
InChIKeyBWNOBHCQFFSHTQ-UHFFFAOYSA-N
MW706.80 g/mol
LogP5.66
Rot. Bonds15

About tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate

tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate (PubChem CID 129012682) has the molecular formula C36H46N6O9 and a molecular weight of 706.80 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate
PubChem CID129012682
Molecular FormulaC36H46N6O9
Molecular Weight706.80 g/mol
Exact Mass706.33
IUPAC Nametert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c4)c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C36H46N6O9/c1-8-42(9-2)25-11-12-26-24(18-30(43)50-27(26)19-25)21-49-35(45)41-33-39-20-23(32(37)40-33)15-22-16-28(46-6)31(29(17-22)47-7)48-14-10-13-38-34(44)51-36(3,4)5/h11-12,16-20H,8-10,13-15,21H2,1-7H3,(H,38,44)(H3,37,39,40,41,45)
InChIKeyBWNOBHCQFFSHTQ-UHFFFAOYSA-N
XLogP5.66
TPSA189.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate (CID 129012682) is tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate is CCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)OC(C)(C)C)c(OC)c4)c(N)n3)cc(=O)oc2c1.
What is the InChIKey of tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate?
The InChIKey is BWNOBHCQFFSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O9/c1-8-42(9-2)25-11-12-26-24(18-30(43)50-27(26)19-25)21-49-35(45)41-33-39-20-23(32(37)40-33)15-22-16-28(46-6)31(29(17-22)47-7)48-14-10-13-38-34(44)51-36(3,4)5/h11-12,16-20H,8-10,13-15,21H2,1-7H3,(H,38,44)(H3,37,39,40,41,45).
What are the key properties of tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate has a molecular weight of 706.80 g/mol, XLogP of 5.66, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-amino-2-[[7-(diethylamino)-2-oxochromen-4-yl]methoxycarbonylamino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 129012682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).