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

C35H40Cl2N6O3 — CID 164612475

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCNCCCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C35H40Cl2N6O3/c1-5-30(44)40-27-18-23(11-13-38-12-8-16-43-14-6-7-15-43)17-22(2)34(27)42-35-39-21-25-19-24(9-10-26(25)41-35)31-32(36)28(45-3)20-29(46-4)33(31)37/h5,9-10,17-21,38H,1,6-8,11-16H2,2-4H3,(H,40,44)(H,39,41,42)
InChIKeyTWIYAMYOJBJETQ-UHFFFAOYSA-N
MW663.65 g/mol
LogP7.42
Rot. Bonds14

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 164612475) has the molecular formula C35H40Cl2N6O3 and a molecular weight of 663.65 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide
PubChem CID164612475
Molecular FormulaC35H40Cl2N6O3
Molecular Weight663.65 g/mol
Exact Mass662.25
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCNCCCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C35H40Cl2N6O3/c1-5-30(44)40-27-18-23(11-13-38-12-8-16-43-14-6-7-15-43)17-22(2)34(27)42-35-39-21-25-19-24(9-10-26(25)41-35)31-32(36)28(45-3)20-29(46-4)33(31)37/h5,9-10,17-21,38H,1,6-8,11-16H2,2-4H3,(H,40,44)(H,39,41,42)
InChIKeyTWIYAMYOJBJETQ-UHFFFAOYSA-N
XLogP7.42
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide (CID 164612475) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]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-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCNCCCN2CCCC2)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-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide?
The InChIKey is TWIYAMYOJBJETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl2N6O3/c1-5-30(44)40-27-18-23(11-13-38-12-8-16-43-14-6-7-15-43)17-22(2)34(27)42-35-39-21-25-19-24(9-10-26(25)41-35)31-32(36)28(45-3)20-29(46-4)33(31)37/h5,9-10,17-21,38H,1,6-8,11-16H2,2-4H3,(H,40,44)(H,39,41,42).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 663.65 g/mol, XLogP of 7.42, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164612475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).