2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C36H44FN7O3 — CID 163937234

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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 163937234) has the molecular formula C36H44FN7O3 and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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: 163937234
• Molecular Formula: C36H44FN7O3
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.35
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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(OCC3(C)[C@@H](COC)CCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H44FN7O3/c1-24-8-6-9-26-10-7-11-31(32(24)26)42-17-14-29-30(21-42)39-35(47-23-36(3)27(22-46-5)13-16-41(36)4)40-33(29)43-18-19-44(34(45)25(2)37)28(20-43)12-15-38/h6-11,27-28H,2,12-14,16-23H2,1,3-5H3/t27-,28+,36?/m1/s1
• InChIKey: RNWDKYHJKMSTGV-XCJVOOQFSA-N
• XLogP: 4.65
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163937234) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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(OCC3(C)[C@@H](COC)CCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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 RNWDKYHJKMSTGV-XCJVOOQFSA-N. The full InChI is InChI=1S/C36H44FN7O3/c1-24-8-6-9-26-10-7-11-31(32(24)26)42-17-14-29-30(21-42)39-35(47-23-36(3)27(22-46-5)13-16-41(36)4)40-33(29)43-18-19-44(34(45)25(2)37)28(20-43)12-15-38/h6-11,27-28H,2,12-14,16-23H2,1,3-5H3/t27-,28+,36?/m1/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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 641.79 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-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 163937234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).