3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine

C28H28N6OS — CID 174037357

IUPAC3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=C(N)c1ccc(OCc2nc(N3CCSCC3)c3ccccc3n2)cc1)c1ccncc1
InChIInChI=1S/C28H28N6OS/c1-30-18-24(20-10-12-31-13-11-20)27(29)21-6-8-22(9-7-21)35-19-26-32-25-5-3-2-4-23(25)28(33-26)34-14-16-36-17-15-34/h2-13,18H,14-17,19,29H2,1H3/b27-24?,30-18+
InChIKeyIZQHVIMLBDFWIW-DUXNZSPKSA-N
MW496.64 g/mol
LogP4.68
Rot. Bonds7

About 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine

3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine (PubChem CID 174037357) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
PubChem CID174037357
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=C(N)c1ccc(OCc2nc(N3CCSCC3)c3ccccc3n2)cc1)c1ccncc1
InChIInChI=1S/C28H28N6OS/c1-30-18-24(20-10-12-31-13-11-20)27(29)21-6-8-22(9-7-21)35-19-26-32-25-5-3-2-4-23(25)28(33-26)34-14-16-36-17-15-34/h2-13,18H,14-17,19,29H2,1H3/b27-24?,30-18+
InChIKeyIZQHVIMLBDFWIW-DUXNZSPKSA-N
XLogP4.68
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine?
The IUPAC name of 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine (CID 174037357) is 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine.
What is the SMILES notation for 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine?
The canonical SMILES for 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine is C/N=C/C(=C(N)c1ccc(OCc2nc(N3CCSCC3)c3ccccc3n2)cc1)c1ccncc1.
What is the InChIKey of 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine?
The InChIKey is IZQHVIMLBDFWIW-DUXNZSPKSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-30-18-24(20-10-12-31-13-11-20)27(29)21-6-8-22(9-7-21)35-19-26-32-25-5-3-2-4-23(25)28(33-26)34-14-16-36-17-15-34/h2-13,18H,14-17,19,29H2,1H3/b27-24?,30-18+.
What are the key properties of 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine?
3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine has a molecular weight of 496.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 174037357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).