2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile

C33H38ClFN6O3 — CID 167112982

About 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 167112982) has the molecular formula C33H38ClFN6O3 and a molecular weight of 621.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167112982
• Molecular Formula: C33H38ClFN6O3
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.27
• IUPAC Name: 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(C)(C)F)[C@@H](CC#N)C3)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C33H38ClFN6O3/c1-33(2,35)31(42)41-16-15-40(18-22(41)12-13-36)30-25-20-43-28(24-10-4-7-21-8-5-11-26(34)29(21)24)17-27(25)37-32(38-30)44-19-23-9-6-14-39(23)3/h4-5,7-8,10-11,22-23,28H,6,9,12,14-20H2,1-3H3/t22-,23-,28-/m0/s1
• InChIKey: IGWIGRGPYNERPK-LXWOLXCRSA-N
• XLogP: 5.25
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile (CID 167112982) is 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(C)(C)F)[C@@H](CC#N)C3)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is IGWIGRGPYNERPK-LXWOLXCRSA-N. The full InChI is InChI=1S/C33H38ClFN6O3/c1-33(2,35)31(42)41-16-15-40(18-22(41)12-13-36)30-25-20-43-28(24-10-4-7-21-8-5-11-26(34)29(21)24)17-27(25)37-32(38-30)44-19-23-9-6-14-39(23)3/h4-5,7-8,10-11,22-23,28H,6,9,12,14-20H2,1-3H3/t22-,23-,28-/m0/s1.

What are the key properties of 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 621.16 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).