4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C26H28N8O — CID 169265974

IUPAC4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESc1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C26H28N8O/c1-6-23-20(18-29-26(32-23)34-13-15-35-16-14-34)17-19(1)24-7-8-28-25(31-24)30-21-2-4-22(5-3-21)33-11-9-27-10-12-33/h1-8,17-18,27H,9-16H2,(H,28,30,31)
InChIKeyOQQVOEIHXDPVKH-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.08
Rot. Bonds5

About 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 169265974) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID169265974
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESc1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C26H28N8O/c1-6-23-20(18-29-26(32-23)34-13-15-35-16-14-34)17-19(1)24-7-8-28-25(31-24)30-21-2-4-22(5-3-21)33-11-9-27-10-12-33/h1-8,17-18,27H,9-16H2,(H,28,30,31)
InChIKeyOQQVOEIHXDPVKH-UHFFFAOYSA-N
XLogP3.08
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 169265974) is 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is c1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is OQQVOEIHXDPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-6-23-20(18-29-26(32-23)34-13-15-35-16-14-34)17-19(1)24-7-8-28-25(31-24)30-21-2-4-22(5-3-21)33-11-9-27-10-12-33/h1-8,17-18,27H,9-16H2,(H,28,30,31).
What are the key properties of 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 468.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylquinazolin-6-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 169265974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).