2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C29H37FN6O — CID 155336751

About 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 155336751) has the molecular formula C29H37FN6O and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155336751
• Molecular Formula: C29H37FN6O
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CC[C@@]1(CCc3c(F)cccc3C1)C2
• InChI: InChI=1S/C29H37FN6O/c1-35-14-3-5-22(35)19-37-28-33-26-17-29(10-7-23-20(16-29)4-2-6-25(23)30)11-8-24(26)27(34-28)36-15-13-32-21(18-36)9-12-31/h2,4,6,21-22,32H,3,5,7-11,13-19H2,1H3/t21-,22-,29+/m0/s1
• InChIKey: QXZWRLUDSNUWJT-IHMCZWCLSA-N
• XLogP: 3.44
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 155336751) is 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CC[C@@]1(CCc3c(F)cccc3C1)C2.

What is the InChIKey of 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is QXZWRLUDSNUWJT-IHMCZWCLSA-N. The full InChI is InChI=1S/C29H37FN6O/c1-35-14-3-5-22(35)19-37-28-33-26-17-29(10-7-23-20(16-29)4-2-6-25(23)30)11-8-24(26)27(34-28)36-15-13-32-21(18-36)9-12-31/h2,4,6,21-22,32H,3,5,7-11,13-19H2,1H3/t21-,22-,29+/m0/s1.

What are the key properties of 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 504.65 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).