2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C29H34FN7O — CID 134326181

About 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134326181) has the molecular formula C29H34FN7O and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 134326181
• Molecular Formula: C29H34FN7O
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CC[C@@H](F)[C@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C29H34FN7O/c1-35-14-11-24(30)27(35)19-38-29-33-25-18-36(26-8-4-6-20-5-2-3-7-22(20)26)15-10-23(25)28(34-29)37-16-13-32-21(17-37)9-12-31/h2-8,21,24,27,32H,9-11,13-19H2,1H3/t21?,24-,27-/m1/s1
• InChIKey: AUAPFHJYMGVKKX-ZQTWGCLLSA-N
• XLogP: 3.31
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134326181) is 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CC[C@@H](F)[C@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is AUAPFHJYMGVKKX-ZQTWGCLLSA-N. The full InChI is InChI=1S/C29H34FN7O/c1-35-14-11-24(30)27(35)19-38-29-33-25-18-36(26-8-4-6-20-5-2-3-7-22(20)26)15-10-23(25)28(34-29)37-16-13-32-21(17-37)9-12-31/h2-8,21,24,27,32H,9-11,13-19H2,1H3/t21?,24-,27-/m1/s1.

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

2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 515.64 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).