(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

C39H40F3N11O2 — CID 170611398

About (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (PubChem CID 170611398) has the molecular formula C39H40F3N11O2 and a molecular weight of 751.82 g/mol. Its IUPAC name is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

Molecular Properties

• Compound Name: (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
• PubChem CID: 170611398
• Molecular Formula: C39H40F3N11O2
• Molecular Weight: 751.82 g/mol
• Exact Mass: 751.33
• IUPAC Name: (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
• SMILES: Cn1nc2c(F)ccc3c2c1CCCN(CCCN1CCOCC1)C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
• InChI: InChI=1S/C39H40F3N11O2/c1-49-32-6-3-13-51(14-4-12-50-15-17-55-18-16-50)39(54)33-20-25(46-34-7-2-5-30(47-34)26-9-10-28(41)36(48-49)35(26)32)22-52(33)37-27-21-45-53(38(27)44-23-43-37)31-11-8-24(40)19-29(31)42/h2,5,7-11,19,21,23,25,33H,3-4,6,12-18,20,22H2,1H3,(H,46,47)/t25-,33-/m0/s1
• InChIKey: ZLIBYEDTOBWRFZ-JQJBXXCASA-N
• XLogP: 4.74
• TPSA: 122.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.82
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170611398) is (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

What is the SMILES notation for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The canonical SMILES for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is Cn1nc2c(F)ccc3c2c1CCCN(CCCN1CCOCC1)C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1.

What is the InChIKey of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

The InChIKey is ZLIBYEDTOBWRFZ-JQJBXXCASA-N. The full InChI is InChI=1S/C39H40F3N11O2/c1-49-32-6-3-13-51(14-4-12-50-15-17-55-18-16-50)39(54)33-20-25(46-34-7-2-5-30(47-34)26-9-10-28(41)36(48-49)35(26)32)22-52(33)37-27-21-45-53(38(27)44-23-43-37)31-11-8-24(40)19-29(31)42/h2,5,7-11,19,21,23,25,33H,3-4,6,12-18,20,22H2,1H3,(H,46,47)/t25-,33-/m0/s1.

What are the key properties of (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?

(8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one has a molecular weight of 751.82 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-10-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-21-fluoro-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is sourced from PubChem (CID 170611398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).