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

C39H43FN12O3 — CID 170611375

About (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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 170611375) has the molecular formula C39H43FN12O3 and a molecular weight of 746.85 g/mol. Its IUPAC name is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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: 170611375
• Molecular Formula: C39H43FN12O3
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.36
• IUPAC Name: (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
• SMILES: COc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(CCCN3CCOCC3)CCCc3c5c(cccc5nn3C)-c3ccnc(n3)N4)ncnc21
• InChI: InChI=1S/C39H43FN12O3/c1-48-32-8-4-14-50(15-5-13-49-16-18-55-19-17-49)38(53)33-21-26(45-39-41-12-11-29(46-39)27-6-3-7-30(47-48)35(27)32)23-51(33)36-28-22-44-52(37(28)43-24-42-36)31-10-9-25(40)20-34(31)54-2/h3,6-7,9-12,20,22,24,26,33H,4-5,8,13-19,21,23H2,1-2H3,(H,41,45,46)/t26-,33-/m0/s1
• InChIKey: DWPKEZRZINAIEN-UBOZLPQGSA-N
• XLogP: 3.86
• TPSA: 144.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170611375) is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is COc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(CCCN3CCOCC3)CCCc3c5c(cccc5nn3C)-c3ccnc(n3)N4)ncnc21.

What is the InChIKey of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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 DWPKEZRZINAIEN-UBOZLPQGSA-N. The full InChI is InChI=1S/C39H43FN12O3/c1-48-32-8-4-14-50(15-5-13-49-16-18-55-19-17-49)38(53)33-21-26(45-39-41-12-11-29(46-39)27-6-3-7-30(47-48)35(27)32)23-51(33)36-28-22-44-52(37(28)43-24-42-36)31-10-9-25(40)20-34(31)54-2/h3,6-7,9-12,20,22,24,26,33H,4-5,8,13-19,21,23H2,1-2H3,(H,41,45,46)/t26-,33-/m0/s1.

What are the key properties of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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 746.85 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[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 170611375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).