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

C37H42Cl2N6O3 — CID 164624573

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCN2CCCC2CN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C37H42Cl2N6O3/c1-5-32(46)41-29-18-24(12-16-45-15-8-9-27(45)22-44-13-6-7-14-44)17-23(2)36(29)43-37-40-21-26-19-25(10-11-28(26)42-37)33-34(38)30(47-3)20-31(48-4)35(33)39/h5,10-11,17-21,27H,1,6-9,12-16,22H2,2-4H3,(H,41,46)(H,40,42,43)
InChIKeyVEDPLOZIFCWFTJ-UHFFFAOYSA-N
MW689.69 g/mol
LogP7.90
Rot. Bonds12

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 164624573) has the molecular formula C37H42Cl2N6O3 and a molecular weight of 689.69 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
PubChem CID164624573
Molecular FormulaC37H42Cl2N6O3
Molecular Weight689.69 g/mol
Exact Mass688.27
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CCN2CCCC2CN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C37H42Cl2N6O3/c1-5-32(46)41-29-18-24(12-16-45-15-8-9-27(45)22-44-13-6-7-14-44)17-23(2)36(29)43-37-40-21-26-19-25(10-11-28(26)42-37)33-34(38)30(47-3)20-31(48-4)35(33)39/h5,10-11,17-21,27H,1,6-9,12-16,22H2,2-4H3,(H,41,46)(H,40,42,43)
InChIKeyVEDPLOZIFCWFTJ-UHFFFAOYSA-N
XLogP7.90
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide (CID 164624573) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCCC2CN2CCCC2)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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?
The InChIKey is VEDPLOZIFCWFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N6O3/c1-5-32(46)41-29-18-24(12-16-45-15-8-9-27(45)22-44-13-6-7-14-44)17-23(2)36(29)43-37-40-21-26-19-25(10-11-28(26)42-37)33-34(38)30(47-3)20-31(48-4)35(33)39/h5,10-11,17-21,27H,1,6-9,12-16,22H2,2-4H3,(H,41,46)(H,40,42,43).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 689.69 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164624573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).