3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide

C27H28Cl2N6O4 — CID 70244665

IUPAC3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCNc1cccc(OCc2c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc3ccc(NC(C)=O)nc3)c2Cl)c1N
InChIInChI=1S/C27H28Cl2N6O4/c1-16(36)34-23-11-7-17(13-32-23)8-12-24(37)33-14-25(38)35(3)21-10-9-19(28)18(26(21)29)15-39-22-6-4-5-20(31-2)27(22)30/h4-13,31H,14-15,30H2,1-3H3,(H,33,37)(H,32,34,36)
InChIKeyVNUUMQRDQRMQIJ-UHFFFAOYSA-N
MW571.47 g/mol
LogP4.34
Rot. Bonds10

About 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide

3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 70244665) has the molecular formula C27H28Cl2N6O4 and a molecular weight of 571.47 g/mol. Its IUPAC name is 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide
PubChem CID70244665
Molecular FormulaC27H28Cl2N6O4
Molecular Weight571.47 g/mol
Exact Mass570.15
IUPAC Name3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCNc1cccc(OCc2c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc3ccc(NC(C)=O)nc3)c2Cl)c1N
InChIInChI=1S/C27H28Cl2N6O4/c1-16(36)34-23-11-7-17(13-32-23)8-12-24(37)33-14-25(38)35(3)21-10-9-19(28)18(26(21)29)15-39-22-6-4-5-20(31-2)27(22)30/h4-13,31H,14-15,30H2,1-3H3,(H,33,37)(H,32,34,36)
InChIKeyVNUUMQRDQRMQIJ-UHFFFAOYSA-N
XLogP4.34
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 70244665) is 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide is CNc1cccc(OCc2c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc3ccc(NC(C)=O)nc3)c2Cl)c1N.
What is the InChIKey of 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is VNUUMQRDQRMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O4/c1-16(36)34-23-11-7-17(13-32-23)8-12-24(37)33-14-25(38)35(3)21-10-9-19(28)18(26(21)29)15-39-22-6-4-5-20(31-2)27(22)30/h4-13,31H,14-15,30H2,1-3H3,(H,33,37)(H,32,34,36).
What are the key properties of 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide?
3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 571.47 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 70244665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).