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

C32H31Cl2F2N5O3 — CID 164610299

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide (PubChem CID 164610299) has the molecular formula C32H31Cl2F2N5O3 and a molecular weight of 642.53 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide
• PubChem CID: 164610299
• Molecular Formula: C32H31Cl2F2N5O3
• Molecular Weight: 642.53 g/mol
• Exact Mass: 641.18
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCNC2CC(F)(F)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C32H31Cl2F2N5O3/c1-5-26(42)39-23-11-18(8-9-37-21-14-32(35,36)15-21)10-17(2)30(23)41-31-38-16-20-12-19(6-7-22(20)40-31)27-28(33)24(43-3)13-25(44-4)29(27)34/h5-7,10-13,16,21,37H,1,8-9,14-15H2,2-4H3,(H,39,42)(H,38,40,41)
• InChIKey: YITPARNUAGNIBK-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.53
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide (CID 164610299) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-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-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCNC2CC(F)(F)C2)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-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The InChIKey is YITPARNUAGNIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2F2N5O3/c1-5-26(42)39-23-11-18(8-9-37-21-14-32(35,36)15-21)10-17(2)30(23)41-31-38-16-20-12-19(6-7-22(20)40-31)27-28(33)24(43-3)13-25(44-4)29(27)34/h5-7,10-13,16,21,37H,1,8-9,14-15H2,2-4H3,(H,39,42)(H,38,40,41).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide has a molecular weight of 642.53 g/mol, XLogP of 7.73, 11 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-[2-[(3,3-difluorocyclobutyl)amino]ethyl]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164610299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).