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

C29H28Cl2N4O4 — CID 164613873

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C29H28Cl2N4O4/c1-5-24(37)33-21-12-17(7-6-10-36)11-16(2)28(21)35-29-32-15-19-13-18(8-9-20(19)34-29)25-26(30)22(38-3)14-23(39-4)27(25)31/h5,8-9,11-15,36H,1,6-7,10H2,2-4H3,(H,33,37)(H,32,34,35)
InChIKeyJDIUWBNSCKRRRL-UHFFFAOYSA-N
MW567.47 g/mol
LogP6.72
Rot. Bonds10

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide (PubChem CID 164613873) has the molecular formula C29H28Cl2N4O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide
PubChem CID164613873
Molecular FormulaC29H28Cl2N4O4
Molecular Weight567.47 g/mol
Exact Mass566.15
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCCO)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C29H28Cl2N4O4/c1-5-24(37)33-21-12-17(7-6-10-36)11-16(2)28(21)35-29-32-15-19-13-18(8-9-20(19)34-29)25-26(30)22(38-3)14-23(39-4)27(25)31/h5,8-9,11-15,36H,1,6-7,10H2,2-4H3,(H,33,37)(H,32,34,35)
InChIKeyJDIUWBNSCKRRRL-UHFFFAOYSA-N
XLogP6.72
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 56.72
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-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide (CID 164613873) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCCO)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-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide?
The InChIKey is JDIUWBNSCKRRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4/c1-5-24(37)33-21-12-17(7-6-10-36)11-16(2)28(21)35-29-32-15-19-13-18(8-9-20(19)34-29)25-26(30)22(38-3)14-23(39-4)27(25)31/h5,8-9,11-15,36H,1,6-7,10H2,2-4H3,(H,33,37)(H,32,34,35).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide has a molecular weight of 567.47 g/mol, XLogP of 6.72, 10 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-(3-hydroxypropyl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164613873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).