N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide

C26H28N6O3 — CID 141482991

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC
InChIInChI=1S/C26H28N6O3/c1-34-22-10-7-18(13-23(22)35-2)25(33)29-12-11-16-3-5-17(6-4-16)15-30-19-8-9-21-20(14-19)24(27)32-26(28)31-21/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)(H4,27,28,31,32)
InChIKeyOQWXYIJGZBJBGH-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.40
Rot. Bonds9

About N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 141482991) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide
PubChem CID141482991
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC
InChIInChI=1S/C26H28N6O3/c1-34-22-10-7-18(13-23(22)35-2)25(33)29-12-11-16-3-5-17(6-4-16)15-30-19-8-9-21-20(14-19)24(27)32-26(28)31-21/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)(H4,27,28,31,32)
InChIKeyOQWXYIJGZBJBGH-UHFFFAOYSA-N
XLogP3.40
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide (CID 141482991) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is OQWXYIJGZBJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-34-22-10-7-18(13-23(22)35-2)25(33)29-12-11-16-3-5-17(6-4-16)15-30-19-8-9-21-20(14-19)24(27)32-26(28)31-21/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)(H4,27,28,31,32).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 141482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).