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

C32H33Cl2N5O3 — CID 164617271

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C32H33Cl2N5O3/c1-5-27(40)36-24-15-20(10-13-39-11-6-7-12-39)14-19(2)31(24)38-32-35-18-22-16-21(8-9-23(22)37-32)28-29(33)25(41-3)17-26(42-4)30(28)34/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,36,40)(H,35,37,38)
InChIKeyRLFJBJRPILQKCY-UHFFFAOYSA-N
MW606.55 g/mol
LogP7.44
Rot. Bonds10

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide (PubChem CID 164617271) has the molecular formula C32H33Cl2N5O3 and a molecular weight of 606.55 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
PubChem CID164617271
Molecular FormulaC32H33Cl2N5O3
Molecular Weight606.55 g/mol
Exact Mass605.20
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C32H33Cl2N5O3/c1-5-27(40)36-24-15-20(10-13-39-11-6-7-12-39)14-19(2)31(24)38-32-35-18-22-16-21(8-9-23(22)37-32)28-29(33)25(41-3)17-26(42-4)30(28)34/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,36,40)(H,35,37,38)
InChIKeyRLFJBJRPILQKCY-UHFFFAOYSA-N
XLogP7.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 57.44
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-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide (CID 164617271) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCCC2)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-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide?
The InChIKey is RLFJBJRPILQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O3/c1-5-27(40)36-24-15-20(10-13-39-11-6-7-12-39)14-19(2)31(24)38-32-35-18-22-16-21(8-9-23(22)37-32)28-29(33)25(41-3)17-26(42-4)30(28)34/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,36,40)(H,35,37,38).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide has a molecular weight of 606.55 g/mol, XLogP of 7.44, 10 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-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 164617271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).