1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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

C48H52FN9O6 — CID 167010969

About 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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-methylbenzoyl)-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 167010969) has the molecular formula C48H52FN9O6 and a molecular weight of 870.00 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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-methylbenzoyl)-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: 167010969
• Molecular Formula: C48H52FN9O6
• Molecular Weight: 870.00 g/mol
• Exact Mass: 869.40
• IUPAC Name: 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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(O)cc4O)C5)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C48H52FN9O6/c1-3-43(62)54-18-20-56(21-19-54)46-36-11-13-57(40-24-34(59)23-31-6-4-5-7-35(31)40)29-39(36)51-48(52-46)50-12-10-44(63)55-16-14-53(15-17-55)26-33-9-8-32-27-58(28-38(32)45(33)49)47(64)37-22-30(2)41(60)25-42(37)61/h3-9,22-25,59-61H,1,10-21,26-29H2,2H3,(H,50,51,52)
• InChIKey: JVRVNHWMJDFBQY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 169.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.00
LogP ≤ 5	4.89
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-methylbenzoyl)-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-methylbenzoyl)-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 167010969) is 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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-methylbenzoyl)-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-methylbenzoyl)-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(O)cc4O)C5)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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 JVRVNHWMJDFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52FN9O6/c1-3-43(62)54-18-20-56(21-19-54)46-36-11-13-57(40-24-34(59)23-31-6-4-5-7-35(31)40)29-39(36)51-48(52-46)50-12-10-44(63)55-16-14-53(15-17-55)26-33-9-8-32-27-58(28-38(32)45(33)49)47(64)37-22-30(2)41(60)25-42(37)61/h3-9,22-25,59-61H,1,10-21,26-29H2,2H3,(H,50,51,52).

What are the key properties of 1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-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-methylbenzoyl)-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 870.00 g/mol, XLogP of 4.89, 10 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-methylbenzoyl)-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 167010969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).