7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine

C23H27BrN4O2S — CID 171812180

IUPAC7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1N1CCOCC1
InChIInChI=1S/C23H27BrN4O2S/c1-15(2)30-22-19(24)6-4-16-13-25-23(27-21(16)22)26-18-5-7-20(17(12-18)14-31-3)28-8-10-29-11-9-28/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,26,27)
InChIKeyBTGKJQHUZSHAGI-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.62
Rot. Bonds7

About 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine

7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine (PubChem CID 171812180) has the molecular formula C23H27BrN4O2S and a molecular weight of 503.47 g/mol. Its IUPAC name is 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine
PubChem CID171812180
Molecular FormulaC23H27BrN4O2S
Molecular Weight503.47 g/mol
Exact Mass502.10
IUPAC Name7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1N1CCOCC1
InChIInChI=1S/C23H27BrN4O2S/c1-15(2)30-22-19(24)6-4-16-13-25-23(27-21(16)22)26-18-5-7-20(17(12-18)14-31-3)28-8-10-29-11-9-28/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,26,27)
InChIKeyBTGKJQHUZSHAGI-UHFFFAOYSA-N
XLogP5.62
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
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 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine?
The IUPAC name of 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine (CID 171812180) is 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine.
What is the SMILES notation for 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine?
The canonical SMILES for 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine is CSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1N1CCOCC1.
What is the InChIKey of 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine?
The InChIKey is BTGKJQHUZSHAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2S/c1-15(2)30-22-19(24)6-4-16-13-25-23(27-21(16)22)26-18-5-7-20(17(12-18)14-31-3)28-8-10-29-11-9-28/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,26,27).
What are the key properties of 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine?
7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine has a molecular weight of 503.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]-8-propan-2-yloxyquinazolin-2-amine is sourced from PubChem (CID 171812180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).