2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C32H34F3N7O2 — CID 155211281

About 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155211281) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155211281
• Molecular Formula: C32H34F3N7O2
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.27
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3OCC(F)(F)F)c12
• InChI: InChI=1S/C32H34F3N7O2/c1-20-6-3-7-21-8-4-10-24(26(20)21)27-29(44-19-32(33,34)35)28-25(16-38-27)30(42-15-13-37-22(17-42)11-12-36)40-31(39-28)43-18-23-9-5-14-41(23)2/h3-4,6-8,10,16,22-23,37H,5,9,11,13-15,17-19H2,1-2H3/t22-,23-/m0/s1
• InChIKey: BIRRUHSPGNXSRD-GOTSBHOMSA-N
• XLogP: 5.26
• TPSA: 99.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155211281) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3OCC(F)(F)F)c12.

What is the InChIKey of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is BIRRUHSPGNXSRD-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-20-6-3-7-21-8-4-10-24(26(20)21)27-29(44-19-32(33,34)35)28-25(16-38-27)30(42-15-13-37-22(17-42)11-12-36)40-31(39-28)43-18-23-9-5-14-41(23)2/h3-4,6-8,10,16,22-23,37H,5,9,11,13-15,17-19H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 605.67 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).