2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

C27H25N7O — CID 155536782

IUPAC2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESCOCCNc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIInChI=1S/C27H25N7O/c1-35-15-14-29-27-31-16-20(17-32-27)25-33-23-12-7-11-22(19-8-3-2-4-9-19)24(23)26(34-25)30-18-21-10-5-6-13-28-21/h2-13,16-17H,14-15,18H2,1H3,(H,29,31,32)(H,30,33,34)
InChIKeyONIYVZFDVOLJNU-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.82
Rot. Bonds9

About 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (PubChem CID 155536782) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
PubChem CID155536782
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESCOCCNc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIInChI=1S/C27H25N7O/c1-35-15-14-29-27-31-16-20(17-32-27)25-33-23-12-7-11-22(19-8-3-2-4-9-19)24(23)26(34-25)30-18-21-10-5-6-13-28-21/h2-13,16-17H,14-15,18H2,1H3,(H,29,31,32)(H,30,33,34)
InChIKeyONIYVZFDVOLJNU-UHFFFAOYSA-N
XLogP4.82
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (CID 155536782) is 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is COCCNc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1.
What is the InChIKey of 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The InChIKey is ONIYVZFDVOLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-35-15-14-29-27-31-16-20(17-32-27)25-33-23-12-7-11-22(19-8-3-2-4-9-19)24(23)26(34-25)30-18-21-10-5-6-13-28-21/h2-13,16-17H,14-15,18H2,1H3,(H,29,31,32)(H,30,33,34).
What are the key properties of 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine has a molecular weight of 463.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 155536782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).