5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

C38H41ClN8O4 — CID 87481655

IUPAC5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(C(Nc2nc(Cl)nc3ccccc23)c2ccc3nc(N)nc(N(C)c4ccc(OC)cc4)c3c2CCOCCOCCN)cc1
InChIInChI=1S/C38H41ClN8O4/c1-47(25-10-14-27(49-3)15-11-25)36-33-28(18-20-50-22-23-51-21-19-40)29(16-17-32(33)43-38(41)46-36)34(24-8-12-26(48-2)13-9-24)44-35-30-6-4-5-7-31(30)42-37(39)45-35/h4-17,34H,18-23,40H2,1-3H3,(H2,41,43,46)(H,42,44,45)
InChIKeyLTZRHILYNRZNDI-UHFFFAOYSA-N
MW709.25 g/mol
LogP6.33
Rot. Bonds16

About 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (PubChem CID 87481655) has the molecular formula C38H41ClN8O4 and a molecular weight of 709.25 g/mol. Its IUPAC name is 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
PubChem CID87481655
Molecular FormulaC38H41ClN8O4
Molecular Weight709.25 g/mol
Exact Mass708.29
IUPAC Name5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(C(Nc2nc(Cl)nc3ccccc23)c2ccc3nc(N)nc(N(C)c4ccc(OC)cc4)c3c2CCOCCOCCN)cc1
InChIInChI=1S/C38H41ClN8O4/c1-47(25-10-14-27(49-3)15-11-25)36-33-28(18-20-50-22-23-51-21-19-40)29(16-17-32(33)43-38(41)46-36)34(24-8-12-26(48-2)13-9-24)44-35-30-6-4-5-7-31(30)42-37(39)45-35/h4-17,34H,18-23,40H2,1-3H3,(H2,41,43,46)(H,42,44,45)
InChIKeyLTZRHILYNRZNDI-UHFFFAOYSA-N
XLogP6.33
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.25
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (CID 87481655) is 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is COc1ccc(C(Nc2nc(Cl)nc3ccccc23)c2ccc3nc(N)nc(N(C)c4ccc(OC)cc4)c3c2CCOCCOCCN)cc1.
What is the InChIKey of 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The InChIKey is LTZRHILYNRZNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN8O4/c1-47(25-10-14-27(49-3)15-11-25)36-33-28(18-20-50-22-23-51-21-19-40)29(16-17-32(33)43-38(41)46-36)34(24-8-12-26(48-2)13-9-24)44-35-30-6-4-5-7-31(30)42-37(39)45-35/h4-17,34H,18-23,40H2,1-3H3,(H2,41,43,46)(H,42,44,45).
What are the key properties of 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine has a molecular weight of 709.25 g/mol, XLogP of 6.33, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[[(2-chloroquinazolin-4-yl)amino]-(4-methoxyphenyl)methyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 87481655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).