1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H30ClFN6O2 — CID 118019133

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019133) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 118019133
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NC3CCN(C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H30ClFN6O2/c1-3-25(40)37-10-12-38(13-11-37)29-23-16-24(31)26(22-15-20(39)14-18-6-4-5-7-21(18)22)27(32)28(23)34-30(35-29)33-19-8-9-36(2)17-19/h3-7,14-16,19,39H,1,8-13,17H2,2H3,(H,33,34,35)
• InChIKey: NRZSFXBVYWTKEW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	4.90
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 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019133) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NRZSFXBVYWTKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-3-25(40)37-10-12-38(13-11-37)29-23-16-24(31)26(22-15-20(39)14-18-6-4-5-7-21(18)22)27(32)28(23)34-30(35-29)33-19-8-9-36(2)17-19/h3-7,14-16,19,39H,1,8-13,17H2,2H3,(H,33,34,35).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.06 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).