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

C31H37FN6O2 — CID 138637786

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

2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138637786) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 138637786
• Molecular Formula: C31H37FN6O2
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.30
• IUPAC Name: 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C31H37FN6O2/c1-21-6-4-7-24-8-5-9-27(28(21)24)38-13-11-25-26(19-38)33-31(40-20-23-10-12-35(3)18-23)34-29(25)36-14-16-37(17-15-36)30(39)22(2)32/h4-9,23H,2,10-20H2,1,3H3/t23-/m1/s1
• InChIKey: QLGCMWDRMAYUAL-HSZRJFAPSA-N
• XLogP: 3.96
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138637786) is 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.

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

The InChIKey is QLGCMWDRMAYUAL-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-21-6-4-7-24-8-5-9-27(28(21)24)38-13-11-25-26(19-38)33-31(40-20-23-10-12-35(3)18-23)34-29(25)36-14-16-37(17-15-36)30(39)22(2)32/h4-9,23H,2,10-20H2,1,3H3/t23-/m1/s1.

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

2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.68 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).