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

C29H28Cl2N4O3 — CID 164610671

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C29H28Cl2N4O3/c1-6-8-17-11-16(3)28(21(12-17)33-24(36)7-2)35-29-32-15-19-13-18(9-10-20(19)34-29)25-26(30)22(37-4)14-23(38-5)27(25)31/h7,9-15H,2,6,8H2,1,3-5H3,(H,33,36)(H,32,34,35)
InChIKeyMBJIRQFFPQKDFG-UHFFFAOYSA-N
MW551.47 g/mol
LogP7.75
Rot. Bonds9

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide (PubChem CID 164610671) has the molecular formula C29H28Cl2N4O3 and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide
PubChem CID164610671
Molecular FormulaC29H28Cl2N4O3
Molecular Weight551.47 g/mol
Exact Mass550.15
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C29H28Cl2N4O3/c1-6-8-17-11-16(3)28(21(12-17)33-24(36)7-2)35-29-32-15-19-13-18(9-10-20(19)34-29)25-26(30)22(37-4)14-23(38-5)27(25)31/h7,9-15H,2,6,8H2,1,3-5H3,(H,33,36)(H,32,34,35)
InChIKeyMBJIRQFFPQKDFG-UHFFFAOYSA-N
XLogP7.75
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-methyl-5-propylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide (CID 164610671) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCC)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]-3-methyl-5-propylphenyl]prop-2-enamide?
The InChIKey is MBJIRQFFPQKDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c1-6-8-17-11-16(3)28(21(12-17)33-24(36)7-2)35-29-32-15-19-13-18(9-10-20(19)34-29)25-26(30)22(37-4)14-23(38-5)27(25)31/h7,9-15H,2,6,8H2,1,3-5H3,(H,33,36)(H,32,34,35).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-propylphenyl]prop-2-enamide has a molecular weight of 551.47 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methyl-5-propylphenyl]prop-2-enamide is sourced from PubChem (CID 164610671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).