2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C29H36FN7O2 — CID 167122612

About 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 167122612) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167122612
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1C(=O)C2(CCCc3ccccc32)Cc2nc(OC[C@@H]3C[C@@H](F)CN3C)nc(N3CCN[C@@H](CC#N)C3)c21
• InChI: InChI=1S/C29H36FN7O2/c1-35-16-20(30)14-22(35)18-39-28-33-24-15-29(10-5-7-19-6-3-4-8-23(19)29)27(38)36(2)25(24)26(34-28)37-13-12-32-21(17-37)9-11-31/h3-4,6,8,20-22,32H,5,7,9-10,12-18H2,1-2H3/t20-,21+,22+,29?/m1/s1
• InChIKey: GNFKXCGELKZJFC-TXWWELHVSA-N
• XLogP: 2.38
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 167122612) is 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is CN1C(=O)C2(CCCc3ccccc32)Cc2nc(OC[C@@H]3C[C@@H](F)CN3C)nc(N3CCN[C@@H](CC#N)C3)c21.

What is the InChIKey of 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is GNFKXCGELKZJFC-TXWWELHVSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-35-16-20(30)14-22(35)18-39-28-33-24-15-29(10-5-7-19-6-3-4-8-23(19)29)27(38)36(2)25(24)26(34-28)37-13-12-32-21(17-37)9-11-31/h3-4,6,8,20-22,32H,5,7,9-10,12-18H2,1-2H3/t20-,21+,22+,29?/m1/s1.

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

2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 533.65 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).