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

C34H42FN7O3 — CID 154926924

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

2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 154926924) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 154926924
• Molecular Formula: C34H42FN7O3
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.33
• IUPAC Name: 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(O)N1CCN(c2nc(OC[C@H]3C[C@@H](OC)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H42FN7O3/c1-22-7-5-8-24-9-6-10-30(31(22)24)40-14-12-28-29(20-40)37-34(45-21-26-17-27(44-4)19-39(26)3)38-32(28)41-15-16-42(33(43)23(2)35)25(18-41)11-13-36/h5-10,25-27,33,43H,2,11-12,14-21H2,1,3-4H3/t25-,26+,27+,33?/m0/s1
• InChIKey: RFKHSQZSMVRCSN-YFQLSUMHSA-N
• XLogP: 3.80
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 154926924) is 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(O)N1CCN(c2nc(OC[C@H]3C[C@@H](OC)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is RFKHSQZSMVRCSN-YFQLSUMHSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-22-7-5-8-24-9-6-10-30(31(22)24)40-14-12-28-29(20-40)37-34(45-21-26-17-27(44-4)19-39(26)3)38-32(28)41-15-16-42(33(43)23(2)35)25(18-41)11-13-36/h5-10,25-27,33,43H,2,11-12,14-21H2,1,3-4H3/t25-,26+,27+,33?/m0/s1.

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

2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 615.75 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154926924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).