1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C31H37ClN6O3 — CID 167317525

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167317525) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167317525
• Molecular Formula: C31H37ClN6O3
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCC(c2cccc4cccc(Cl)c24)N3C)C[C@H]1C
• InChI: InChI=1S/C31H37ClN6O3/c1-5-26(39)38-16-15-37(17-20(38)2)30-28-29(33-31(34-30)41-18-22-11-8-14-35(22)3)36(4)25(19-40-28)23-12-6-9-21-10-7-13-24(32)27(21)23/h5-7,9-10,12-13,20,22,25H,1,8,11,14-19H2,2-4H3/t20-,22+,25?/m1/s1
• InChIKey: RJSWLIKUARNXON-BOQQILRGSA-N
• XLogP: 4.55
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 167317525) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCC(c2cccc4cccc(Cl)c24)N3C)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is RJSWLIKUARNXON-BOQQILRGSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-5-26(39)38-16-15-37(17-20(38)2)30-28-29(33-31(34-30)41-18-22-11-8-14-35(22)3)36(4)25(19-40-28)23-12-6-9-21-10-7-13-24(32)27(21)23/h5-7,9-10,12-13,20,22,25H,1,8,11,14-19H2,2-4H3/t20-,22+,25?/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 577.13 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).