(8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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

C40H43F2N11O3 — CID 170611441

About (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 170611441) has the molecular formula C40H43F2N11O3 and a molecular weight of 763.85 g/mol. Its IUPAC name is (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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: 170611441
• Molecular Formula: C40H43F2N11O3
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.35
• IUPAC Name: (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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: COc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(CCCN3CCOCC3)CCCc3c5c(ccc(F)c5nn3C)-c3cccc(n3)N4)ncnc21
• InChI: InChI=1S/C40H43F2N11O3/c1-49-32-7-4-14-51(15-5-13-50-16-18-56-19-17-50)40(54)33-21-26(46-35-8-3-6-30(47-35)27-10-11-29(42)37(48-49)36(27)32)23-52(33)38-28-22-45-53(39(28)44-24-43-38)31-12-9-25(41)20-34(31)55-2/h3,6,8-12,20,22,24,26,33H,4-5,7,13-19,21,23H2,1-2H3,(H,46,47)/t26-,33-/m0/s1
• InChIKey: DHAMFQROHXISOD-UBOZLPQGSA-N
• XLogP: 4.61
• TPSA: 131.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 170611441) is (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 COc1cc(F)ccc1-n1ncc2c(N3C[C@@H]4C[C@H]3C(=O)N(CCCN3CCOCC3)CCCc3c5c(ccc(F)c5nn3C)-c3cccc(n3)N4)ncnc21.

What is the InChIKey of (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 DHAMFQROHXISOD-UBOZLPQGSA-N. The full InChI is InChI=1S/C40H43F2N11O3/c1-49-32-7-4-14-51(15-5-13-50-16-18-56-19-17-50)40(54)33-21-26(46-35-8-3-6-30(47-35)27-10-11-29(42)37(48-49)36(27)32)23-52(33)38-28-22-45-53(39(28)44-24-43-38)31-12-9-25(41)20-34(31)55-2/h3,6,8-12,20,22,24,26,33H,4-5,7,13-19,21,23H2,1-2H3,(H,46,47)/t26-,33-/m0/s1.

What are the key properties of (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 763.85 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-21-fluoro-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-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 170611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).