(3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H60ClFN10O5 — CID 171656787

About (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171656787) has the molecular formula C51H60ClFN10O5 and a molecular weight of 947.56 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171656787
• Molecular Formula: C51H60ClFN10O5
• Molecular Weight: 947.56 g/mol
• Exact Mass: 946.44
• IUPAC Name: (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(CN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc(Cl)c5C5CC5)c(F)c4n3)CC2)CC1
• InChI: InChI=1S/C51H60ClFN10O5/c1-50(27-60-16-18-61(19-17-60)34-6-7-36-31(20-34)24-63(48(36)67)40-8-9-41(65)56-47(40)66)12-14-59(15-13-50)28-51(10-11-51)29-68-49-57-45-38(46(58-49)62-25-32-4-5-33(26-62)55-32)23-54-44(43(45)53)37-21-35(64)22-39(52)42(37)30-2-3-30/h6-7,20-23,30,32-33,40,55,64H,2-5,8-19,24-29H2,1H3,(H,56,65,66)/t32?,33?,40-/m0/s1
• InChIKey: JJOXHNUAYWBZRU-NZESQJBHSA-N
• XLogP: 5.85
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171656787) is (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc(Cl)c5C5CC5)c(F)c4n3)CC2)CC1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JJOXHNUAYWBZRU-NZESQJBHSA-N. The full InChI is InChI=1S/C51H60ClFN10O5/c1-50(27-60-16-18-61(19-17-60)34-6-7-36-31(20-34)24-63(48(36)67)40-8-9-41(65)56-47(40)66)12-14-59(15-13-50)28-51(10-11-51)29-68-49-57-45-38(46(58-49)62-25-32-4-5-33(26-62)55-32)23-54-44(43(45)53)37-21-35(64)22-39(52)42(37)30-2-3-30/h6-7,20-23,30,32-33,40,55,64H,2-5,8-19,24-29H2,1H3,(H,56,65,66)/t32?,33?,40-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 947.56 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171656787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).