1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H39ClN6O3 — CID 167317687

About 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167317687) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167317687
• Molecular Formula: C32H39ClN6O3
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2O[C@H](C)C(c2cccc4cccc(Cl)c24)N3C)[C@@H](C)C1
• InChI: InChI=1S/C32H39ClN6O3/c1-6-26(40)38-16-17-39(20(2)18-38)31-29-30(34-32(35-31)41-19-23-12-9-15-36(23)4)37(5)28(21(3)42-29)24-13-7-10-22-11-8-14-25(33)27(22)24/h6-8,10-11,13-14,20-21,23,28H,1,9,12,15-19H2,2-5H3/t20-,21+,23-,28?/m0/s1
• InChIKey: AZEFSCFDJJMDSQ-VDLLIGRDSA-N
• XLogP: 4.94
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	4.94
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-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 167317687) is 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2O[C@H](C)C(c2cccc4cccc(Cl)c24)N3C)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is AZEFSCFDJJMDSQ-VDLLIGRDSA-N. The full InChI is InChI=1S/C32H39ClN6O3/c1-6-26(40)38-16-17-39(20(2)18-38)31-29-30(34-32(35-31)41-19-23-12-9-15-36(23)4)37(5)28(21(3)42-29)24-13-7-10-22-11-8-14-25(33)27(22)24/h6-8,10-11,13-14,20-21,23,28H,1,9,12,15-19H2,2-5H3/t20-,21+,23-,28?/m0/s1.

What are the key properties of 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 591.16 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).