2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C23H22N6O — CID 20826972

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESc1ccc2ncc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIInChI=1S/C23H22N6O/c1-2-4-21-17(3-1)15-19(16-25-21)26-22-9-10-24-23(28-22)27-18-5-7-20(8-6-18)29-11-13-30-14-12-29/h1-10,15-16H,11-14H2,(H2,24,26,27,28)
InChIKeyXAEYGKWZJMRDKC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.35
Rot. Bonds5

About 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826972) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826972
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESc1ccc2ncc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIInChI=1S/C23H22N6O/c1-2-4-21-17(3-1)15-19(16-25-21)26-22-9-10-24-23(28-22)27-18-5-7-20(8-6-18)29-11-13-30-14-12-29/h1-10,15-16H,11-14H2,(H2,24,26,27,28)
InChIKeyXAEYGKWZJMRDKC-UHFFFAOYSA-N
XLogP4.35
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826972) is 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is c1ccc2ncc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2c1.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is XAEYGKWZJMRDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-2-4-21-17(3-1)15-19(16-25-21)26-22-9-10-24-23(28-22)27-18-5-7-20(8-6-18)29-11-13-30-14-12-29/h1-10,15-16H,11-14H2,(H2,24,26,27,28).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 398.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).