N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide

C25H24Cl2N4O3 — CID 118036416

About N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide

N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide (PubChem CID 118036416) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
• PubChem CID: 118036416
• Molecular Formula: C25H24Cl2N4O3
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.12
• IUPAC Name: N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1C[C@H]2C[C@@H]2[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C25H24Cl2N4O3/c1-4-20(32)29-17-9-13-8-15(13)24(17)31-25-28-11-14-7-12(5-6-16(14)30-25)21-22(26)18(33-2)10-19(34-3)23(21)27/h4-7,10-11,13,15,17,24H,1,8-9H2,2-3H3,(H,29,32)(H,28,30,31)/t13-,15+,17+,24+/m1/s1
• InChIKey: XPVXYRSHKDONOY-OOECHRAUSA-N
• XLogP: 5.11
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide?

The IUPAC name of N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide (CID 118036416) is N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide is C=CC(=O)N[C@H]1C[C@H]2C[C@@H]2[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide?

The InChIKey is XPVXYRSHKDONOY-OOECHRAUSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-4-20(32)29-17-9-13-8-15(13)24(17)31-25-28-11-14-7-12(5-6-16(14)30-25)21-22(26)18(33-2)10-19(34-3)23(21)27/h4-7,10-11,13,15,17,24H,1,8-9H2,2-3H3,(H,29,32)(H,28,30,31)/t13-,15+,17+,24+/m1/s1.

What are the key properties of N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide?

N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide has a molecular weight of 499.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide is sourced from PubChem (CID 118036416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).