N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C25H29N5O3 — CID 10789593

IUPACN-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H29N5O3/c1-3-24(31)29-22-15-20-21(16-23(22)33-11-5-8-30-9-12-32-13-10-30)26-17-27-25(20)28-19-7-4-6-18(2)14-19/h3-4,6-7,14-17H,1,5,8-13H2,2H3,(H,29,31)(H,26,27,28)
InChIKeyINXWPZVQQRCXEC-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.91
Rot. Bonds9

About N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 10789593) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID10789593
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H29N5O3/c1-3-24(31)29-22-15-20-21(16-23(22)33-11-5-8-30-9-12-32-13-10-30)26-17-27-25(20)28-19-7-4-6-18(2)14-19/h3-4,6-7,14-17H,1,5,8-13H2,2H3,(H,29,31)(H,26,27,28)
InChIKeyINXWPZVQQRCXEC-UHFFFAOYSA-N
XLogP3.91
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 10789593) is N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is INXWPZVQQRCXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-3-24(31)29-22-15-20-21(16-23(22)33-11-5-8-30-9-12-32-13-10-30)26-17-27-25(20)28-19-7-4-6-18(2)14-19/h3-4,6-7,14-17H,1,5,8-13H2,2H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10789593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).