7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one

C30H38N8O3 — CID 163484127

About 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one

7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one (PubChem CID 163484127) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
• PubChem CID: 163484127
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(C[C@@H]3CCCN3C3COC3)c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C30H38N8O3/c1-3-27(39)34-11-13-35(14-12-34)29-23-8-10-36(28-20(2)6-7-25-24(28)15-31-33-25)17-26(23)38(30(40)32-29)16-21-5-4-9-37(21)22-18-41-19-22/h3,6-7,15,21-22H,1,4-5,8-14,16-19H2,2H3,(H,31,33)/t21-/m0/s1
• InChIKey: CHCFXLYGDFRIPH-NRFANRHFSA-N
• XLogP: 1.69
• TPSA: 102.83 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	558.69
LogP ≤ 5	1.69
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 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one?

The IUPAC name of 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one (CID 163484127) is 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one.

What is the SMILES notation for 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one?

The canonical SMILES for 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(C[C@@H]3CCCN3C3COC3)c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one?

The InChIKey is CHCFXLYGDFRIPH-NRFANRHFSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-3-27(39)34-11-13-35(14-12-34)29-23-8-10-36(28-20(2)6-7-25-24(28)15-31-33-25)17-26(23)38(30(40)32-29)16-21-5-4-9-37(21)22-18-41-19-22/h3,6-7,15,21-22H,1,4-5,8-14,16-19H2,2H3,(H,31,33)/t21-/m0/s1.

What are the key properties of 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one?

7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one has a molecular weight of 558.69 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 163484127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).