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

C30H40N8O2 — CID 163545653

About 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one (PubChem CID 163545653) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
• PubChem CID: 163545653
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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]3CCCN3C(C)C)c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C30H40N8O2/c1-5-27(39)34-13-15-35(16-14-34)29-23-10-12-36(28-21(4)8-9-25-24(28)17-31-33-25)19-26(23)38(30(40)32-29)18-22-7-6-11-37(22)20(2)3/h5,8-9,17,20,22H,1,6-7,10-16,18-19H2,2-4H3,(H,31,33)/t22-/m0/s1
• InChIKey: FEVBMBCOWPVYGJ-QFIPXVFZSA-N
• XLogP: 2.70
• TPSA: 93.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
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 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one (CID 163545653) is 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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]3CCCN3C(C)C)c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.

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

The InChIKey is FEVBMBCOWPVYGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-5-27(39)34-13-15-35(16-14-34)29-23-10-12-36(28-21(4)8-9-25-24(28)17-31-33-25)19-26(23)38(30(40)32-29)18-22-7-6-11-37(22)20(2)3/h5,8-9,17,20,22H,1,6-7,10-16,18-19H2,2-4H3,(H,31,33)/t22-/m0/s1.

What are the key properties of 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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 544.70 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-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 163545653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).