N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide

C28H26Cl2N4O4 — CID 164616220

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H26Cl2N4O4/c1-5-23(36)32-20-11-16(8-9-35)10-15(2)27(20)34-28-31-14-18-12-17(6-7-19(18)33-28)24-25(29)21(37-3)13-22(38-4)26(24)30/h5-7,10-14,35H,1,8-9H2,2-4H3,(H,32,36)(H,31,33,34)
InChIKeyHFWGPNRKSAWCIX-UHFFFAOYSA-N
MW553.45 g/mol
LogP6.33
Rot. Bonds9

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide (PubChem CID 164616220) has the molecular formula C28H26Cl2N4O4 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide
PubChem CID164616220
Molecular FormulaC28H26Cl2N4O4
Molecular Weight553.45 g/mol
Exact Mass552.13
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H26Cl2N4O4/c1-5-23(36)32-20-11-16(8-9-35)10-15(2)27(20)34-28-31-14-18-12-17(6-7-19(18)33-28)24-25(29)21(37-3)13-22(38-4)26(24)30/h5-7,10-14,35H,1,8-9H2,2-4H3,(H,32,36)(H,31,33,34)
InChIKeyHFWGPNRKSAWCIX-UHFFFAOYSA-N
XLogP6.33
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide (CID 164616220) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide?
The InChIKey is HFWGPNRKSAWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4/c1-5-23(36)32-20-11-16(8-9-35)10-15(2)27(20)34-28-31-14-18-12-17(6-7-19(18)33-28)24-25(29)21(37-3)13-22(38-4)26(24)30/h5-7,10-14,35H,1,8-9H2,2-4H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide has a molecular weight of 553.45 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(2-hydroxyethyl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164616220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).