N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

C26H32N6O2 — CID 10504176

IUPACN-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-4-25(33)30-23-16-21-22(27-18-28-26(21)29-20-8-5-7-19(2)15-20)17-24(23)34-14-6-9-32-12-10-31(3)11-13-32/h4-5,7-8,15-18H,1,6,9-14H2,2-3H3,(H,30,33)(H,27,28,29)
InChIKeyYGLXIEDANXSHCZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.82
Rot. Bonds9

About N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 10504176) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID10504176
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-4-25(33)30-23-16-21-22(27-18-28-26(21)29-20-8-5-7-19(2)15-20)17-24(23)34-14-6-9-32-12-10-31(3)11-13-32/h4-5,7-8,15-18H,1,6,9-14H2,2-3H3,(H,30,33)(H,27,28,29)
InChIKeyYGLXIEDANXSHCZ-UHFFFAOYSA-N
XLogP3.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.82
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-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide (CID 10504176) is N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is YGLXIEDANXSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-25(33)30-23-16-21-22(27-18-28-26(21)29-20-8-5-7-19(2)15-20)17-24(23)34-14-6-9-32-12-10-31(3)11-13-32/h4-5,7-8,15-18H,1,6,9-14H2,2-3H3,(H,30,33)(H,27,28,29).
What are the key properties of N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-methylanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 460.58 g/mol, XLogP of 3.82, 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-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10504176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).