1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one

C29H38N8O3 — CID 167317984

About 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one

1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167317984) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167317984
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCC(c2c(C)ccc4[nH]ncc24)N3C)[C@@H](C)C1
• InChI: InChI=1S/C29H38N8O3/c1-6-24(38)36-12-13-37(19(3)15-36)28-26-27(31-29(32-28)40-16-20-8-7-11-34(20)4)35(5)23(17-39-26)25-18(2)9-10-22-21(25)14-30-33-22/h6,9-10,14,19-20,23H,1,7-8,11-13,15-17H2,2-5H3,(H,30,33)/t19-,20-,23?/m0/s1
• InChIKey: XMYBOGVOZCNLKC-ZXTYOHMPSA-N
• XLogP: 2.93
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	2.93
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-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one (CID 167317984) is 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCC(c2c(C)ccc4[nH]ncc24)N3C)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XMYBOGVOZCNLKC-ZXTYOHMPSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-6-24(38)36-12-13-37(19(3)15-36)28-26-27(31-29(32-28)40-16-20-8-7-11-34(20)4)35(5)23(17-39-26)25-18(2)9-10-22-21(25)14-30-33-22/h6,9-10,14,19-20,23H,1,7-8,11-13,15-17H2,2-5H3,(H,30,33)/t19-,20-,23?/m0/s1.

What are the key properties of 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one?

1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 546.68 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-methyl-4-[8-methyl-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]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).