N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide

C33H35Cl2N5O3 — CID 164617136

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C33H35Cl2N5O3/c1-5-28(41)37-25-16-21(9-8-14-40-12-6-7-13-40)15-20(2)32(25)39-33-36-19-23-17-22(10-11-24(23)38-33)29-30(34)26(42-3)18-27(43-4)31(29)35/h5,10-11,15-19H,1,6-9,12-14H2,2-4H3,(H,37,41)(H,36,38,39)
InChIKeyJODZUIOFBQFNCC-UHFFFAOYSA-N
MW620.58 g/mol
LogP7.83
Rot. Bonds11

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide (PubChem CID 164617136) has the molecular formula C33H35Cl2N5O3 and a molecular weight of 620.58 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide
PubChem CID164617136
Molecular FormulaC33H35Cl2N5O3
Molecular Weight620.58 g/mol
Exact Mass619.21
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C33H35Cl2N5O3/c1-5-28(41)37-25-16-21(9-8-14-40-12-6-7-13-40)15-20(2)32(25)39-33-36-19-23-17-22(10-11-24(23)38-33)29-30(34)26(42-3)18-27(43-4)31(29)35/h5,10-11,15-19H,1,6-9,12-14H2,2-4H3,(H,37,41)(H,36,38,39)
InChIKeyJODZUIOFBQFNCC-UHFFFAOYSA-N
XLogP7.83
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 57.83
H-Bond Donors ≤ 52
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]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide (CID 164617136) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]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-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCCN2CCCC2)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-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide?
The InChIKey is JODZUIOFBQFNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O3/c1-5-28(41)37-25-16-21(9-8-14-40-12-6-7-13-40)15-20(2)32(25)39-33-36-19-23-17-22(10-11-24(23)38-33)29-30(34)26(42-3)18-27(43-4)31(29)35/h5,10-11,15-19H,1,6-9,12-14H2,2-4H3,(H,37,41)(H,36,38,39).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide has a molecular weight of 620.58 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 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]-3-methyl-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enamide is sourced from PubChem (CID 164617136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).