1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one

C50H56FN9O6 — CID 167010965

About 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one

1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one (PubChem CID 167010965) has the molecular formula C50H56FN9O6 and a molecular weight of 898.05 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one
• PubChem CID: 167010965
• Molecular Formula: C50H56FN9O6
• Molecular Weight: 898.05 g/mol
• Exact Mass: 897.43
• IUPAC Name: 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc5c(c4F)CN(C(=O)c4cc(C(C)C)c(O)cc4O)C5)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C50H56FN9O6/c1-4-45(64)56-19-21-58(22-20-56)48-37-12-14-59(42-24-35(61)23-32-7-5-6-8-36(32)42)30-41(37)53-50(54-48)52-13-11-46(65)57-17-15-55(16-18-57)27-34-10-9-33-28-60(29-40(33)47(34)51)49(66)39-25-38(31(2)3)43(62)26-44(39)63/h4-10,23-26,31,61-63H,1,11-22,27-30H2,2-3H3,(H,52,53,54)
• InChIKey: GRYOGTBOZUNZSH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 169.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.05
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one?

The IUPAC name of 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one (CID 167010965) is 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one.

What is the SMILES notation for 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one?

The canonical SMILES for 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one is C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc5c(c4F)CN(C(=O)c4cc(C(C)C)c(O)cc4O)C5)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one?

The InChIKey is GRYOGTBOZUNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56FN9O6/c1-4-45(64)56-19-21-58(22-20-56)48-37-12-14-59(42-24-35(61)23-32-7-5-6-8-36(32)42)30-41(37)53-50(54-48)52-13-11-46(65)57-17-15-55(16-18-57)27-34-10-9-33-28-60(29-40(33)47(34)51)49(66)39-25-38(31(2)3)43(62)26-44(39)63/h4-10,23-26,31,61-63H,1,11-22,27-30H2,2-3H3,(H,52,53,54).

What are the key properties of 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one?

1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one has a molecular weight of 898.05 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one is sourced from PubChem (CID 167010965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).