(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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

C41H46FN11O3 — CID 170611416

About (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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 170611416) has the molecular formula C41H46FN11O3 and a molecular weight of 759.89 g/mol. Its IUPAC name is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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: 170611416
• Molecular Formula: C41H46FN11O3
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.38
• IUPAC Name: (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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(cccc5nn3C)-c3cc(C)cc(n3)N4)ncnc21
• InChI: InChI=1S/C41H46FN11O3/c1-26-19-32-29-7-4-8-31-38(29)34(49(2)48-31)9-5-13-51(14-6-12-50-15-17-56-18-16-50)41(54)35-22-28(46-37(20-26)47-32)24-52(35)39-30-23-45-53(40(30)44-25-43-39)33-11-10-27(42)21-36(33)55-3/h4,7-8,10-11,19-21,23,25,28,35H,5-6,9,12-18,22,24H2,1-3H3,(H,46,47)/t28-,35-/m0/s1
• InChIKey: YTBBDSNFGPRBNR-WJVKJDHCSA-N
• XLogP: 4.78
• 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	759.89
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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 170611416) is (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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(cccc5nn3C)-c3cc(C)cc(n3)N4)ncnc21.

What is the InChIKey of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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 YTBBDSNFGPRBNR-WJVKJDHCSA-N. The full InChI is InChI=1S/C41H46FN11O3/c1-26-19-32-29-7-4-8-31-38(29)34(49(2)48-31)9-5-13-51(14-6-12-50-15-17-56-18-16-50)41(54)35-22-28(46-37(20-26)47-32)24-52(35)39-30-23-45-53(40(30)44-25-43-39)33-11-10-27(42)21-36(33)55-3/h4,7-8,10-11,19-21,23,25,28,35H,5-6,9,12-18,22,24H2,1-3H3,(H,46,47)/t28-,35-/m0/s1.

What are the key properties of (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4,18-dimethyl-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 759.89 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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]-4,18-dimethyl-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 170611416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).