2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H37F2N5O2 — CID 171412509

About 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171412509) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412509
• Molecular Formula: C32H37F2N5O2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.29
• IUPAC Name: 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H37F2N5O2/c1-20-18-38(31(40)21(2)33)14-15-39(20)30-27-16-28(34)26(25-12-6-9-22-8-4-5-11-24(22)25)17-29(27)35-32(36-30)41-19-23-10-7-13-37(23)3/h6,9,12,16-17,20,23H,2,4-5,7-8,10-11,13-15,18-19H2,1,3H3/t20-,23-/m0/s1
• InChIKey: SGNMWYFKRLTUET-REWPJTCUSA-N
• XLogP: 5.31
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
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 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171412509) is 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is SGNMWYFKRLTUET-REWPJTCUSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-20-18-38(31(40)21(2)33)14-15-39(20)30-27-16-28(34)26(25-12-6-9-22-8-4-5-11-24(22)25)17-29(27)35-32(36-30)41-19-23-10-7-13-37(23)3/h6,9,12,16-17,20,23H,2,4-5,7-8,10-11,13-15,18-19H2,1,3H3/t20-,23-/m0/s1.

What are the key properties of 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(3S)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).