N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide

C29H33Cl2N5O3 — CID 118041526

About N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide

N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide (PubChem CID 118041526) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
• PubChem CID: 118041526
• Molecular Formula: C29H33Cl2N5O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1C[C@H](C(=C)N(C)C)CC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C29H33Cl2N5O3/c1-7-25(37)33-22-13-17(16(2)36(3)4)8-11-21(22)35-29-32-15-19-12-18(9-10-20(19)34-29)26-27(30)23(38-5)14-24(39-6)28(26)31/h7,9-10,12,14-15,17,21-22H,1-2,8,11,13H2,3-6H3,(H,33,37)(H,32,34,35)/t17-,21-,22+/m1/s1
• InChIKey: DHRFWGJBZUSZGP-YHYVQYDKSA-N
• XLogP: 5.95
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide (CID 118041526) is N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1C[C@H](C(=C)N(C)C)CC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide?

The InChIKey is DHRFWGJBZUSZGP-YHYVQYDKSA-N. The full InChI is InChI=1S/C29H33Cl2N5O3/c1-7-25(37)33-22-13-17(16(2)36(3)4)8-11-21(22)35-29-32-15-19-12-18(9-10-20(19)34-29)26-27(30)23(38-5)14-24(39-6)28(26)31/h7,9-10,12,14-15,17,21-22H,1-2,8,11,13H2,3-6H3,(H,33,37)(H,32,34,35)/t17-,21-,22+/m1/s1.

What are the key properties of N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide?

N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide has a molecular weight of 570.52 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 118041526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).