[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone

C60H68FN9O6 — CID 176552349

About [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone

[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone (PubChem CID 176552349) has the molecular formula C60H68FN9O6 and a molecular weight of 1030.26 g/mol. Its IUPAC name is [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 176552349
• Molecular Formula: C60H68FN9O6
• Molecular Weight: 1030.26 g/mol
• Exact Mass: 1029.53
• IUPAC Name: [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N(CC)CC5CCCN5)nc(OCC5(CN6CCN(C(=O)C7CCN(Cc8ccc9c(c8)CN(C(=O)c8cc(C(C)C)c(O)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H68FN9O6/c1-5-39-9-7-10-41-26-45(71)27-48(52(39)41)54-53(61)55-49(30-63-54)56(68(6-2)34-44-11-8-18-62-44)65-59(64-55)76-36-60(16-17-60)35-67-21-23-69(24-22-67)57(74)40-14-19-66(20-15-40)31-38-12-13-42-32-70(33-43(42)25-38)58(75)47-28-46(37(3)4)50(72)29-51(47)73/h1,7,9-10,12-13,25-30,37,40,44,62,71-73H,6,8,11,14-24,31-36H2,2-4H3
• InChIKey: BMZSVIAANPXOSW-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 170.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.26
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone (CID 176552349) is [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone is C#Cc1cccc2cc(O)cc(-c3ncc4c(N(CC)CC5CCCN5)nc(OCC5(CN6CCN(C(=O)C7CCN(Cc8ccc9c(c8)CN(C(=O)c8cc(C(C)C)c(O)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone?

The InChIKey is BMZSVIAANPXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68FN9O6/c1-5-39-9-7-10-41-26-45(71)27-48(52(39)41)54-53(61)55-49(30-63-54)56(68(6-2)34-44-11-8-18-62-44)65-59(64-55)76-36-60(16-17-60)35-67-21-23-69(24-22-67)57(74)40-14-19-66(20-15-40)31-38-12-13-42-32-70(33-43(42)25-38)58(75)47-28-46(37(3)4)50(72)29-51(47)73/h1,7,9-10,12-13,25-30,37,40,44,62,71-73H,6,8,11,14-24,31-36H2,2-4H3.

What are the key properties of [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone?

[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone has a molecular weight of 1030.26 g/mol, XLogP of 8.16, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 176552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).