1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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

C30H40N8O3 — CID 167317756

About 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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 167317756) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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: 167317756
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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)nc3c2O[C@H](C)C(c2c(C)ccc4[nH]ncc24)N3C)C[C@H]1C
• InChI: InChI=1S/C30H40N8O3/c1-7-24(39)38-14-13-37(16-19(38)3)29-27-28(32-30(33-29)40-17-21-9-8-12-35(21)5)36(6)26(20(4)41-27)25-18(2)10-11-23-22(25)15-31-34-23/h7,10-11,15,19-21,26H,1,8-9,12-14,16-17H2,2-6H3,(H,31,34)/t19-,20-,21+,26?/m1/s1
• InChIKey: NVCJBJZDYJFWAI-NPIMNCLASA-N
• XLogP: 3.32
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
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 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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 167317756) is 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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)nc3c2O[C@H](C)C(c2c(C)ccc4[nH]ncc24)N3C)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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 NVCJBJZDYJFWAI-NPIMNCLASA-N. The full InChI is InChI=1S/C30H40N8O3/c1-7-24(39)38-14-13-37(16-19(38)3)29-27-28(32-30(33-29)40-17-21-9-8-12-35(21)5)36(6)26(20(4)41-27)25-18(2)10-11-23-22(25)15-31-34-23/h7,10-11,15,19-21,26H,1,8-9,12-14,16-17H2,2-6H3,(H,31,34)/t19-,20-,21+,26?/m1/s1.

What are the key properties of 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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 560.70 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-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 167317756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).