N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide

C26H34BrN5O5 — CID 10144751

IUPACN-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide
SMILESCCCN(CCN)c1nc(OC)c(NC(=O)c2ccc(Oc3cc(C(C)(C)C)ccc3Br)o2)c(OC)n1
InChIInChI=1S/C26H34BrN5O5/c1-7-13-32(14-12-28)25-30-23(34-5)21(24(31-25)35-6)29-22(33)18-10-11-20(36-18)37-19-15-16(26(2,3)4)8-9-17(19)27/h8-11,15H,7,12-14,28H2,1-6H3,(H,29,33)
InChIKeyCSGQNZIBAKDING-UHFFFAOYSA-N
MW576.49 g/mol
LogP5.37
Rot. Bonds11

About N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide

N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide (PubChem CID 10144751) has the molecular formula C26H34BrN5O5 and a molecular weight of 576.49 g/mol. Its IUPAC name is N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide
PubChem CID10144751
Molecular FormulaC26H34BrN5O5
Molecular Weight576.49 g/mol
Exact Mass575.17
IUPAC NameN-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide
SMILESCCCN(CCN)c1nc(OC)c(NC(=O)c2ccc(Oc3cc(C(C)(C)C)ccc3Br)o2)c(OC)n1
InChIInChI=1S/C26H34BrN5O5/c1-7-13-32(14-12-28)25-30-23(34-5)21(24(31-25)35-6)29-22(33)18-10-11-20(36-18)37-19-15-16(26(2,3)4)8-9-17(19)27/h8-11,15H,7,12-14,28H2,1-6H3,(H,29,33)
InChIKeyCSGQNZIBAKDING-UHFFFAOYSA-N
XLogP5.37
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide?
The IUPAC name of N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide (CID 10144751) is N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide?
The canonical SMILES for N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide is CCCN(CCN)c1nc(OC)c(NC(=O)c2ccc(Oc3cc(C(C)(C)C)ccc3Br)o2)c(OC)n1.
What is the InChIKey of N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide?
The InChIKey is CSGQNZIBAKDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O5/c1-7-13-32(14-12-28)25-30-23(34-5)21(24(31-25)35-6)29-22(33)18-10-11-20(36-18)37-19-15-16(26(2,3)4)8-9-17(19)27/h8-11,15H,7,12-14,28H2,1-6H3,(H,29,33).
What are the key properties of N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide?
N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide has a molecular weight of 576.49 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide is sourced from PubChem (CID 10144751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).