(8S,11S)-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

C40H44FN11O3 — CID 170444828

About (8S,11S)-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)-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 170444828) has the molecular formula C40H44FN11O3 and a molecular weight of 745.86 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)-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]-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: 170444828
• Molecular Formula: C40H44FN11O3
• Molecular Weight: 745.86 g/mol
• Exact Mass: 745.36
• IUPAC Name: (8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-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)-c3cccc(n3)N4)ncnc21
• InChI: InChI=1S/C40H44FN11O3/c1-48-33-10-5-15-50(16-6-14-49-17-19-55-20-18-49)40(53)34-22-27(45-36-11-4-8-30(46-36)28-7-3-9-31(47-48)37(28)33)24-51(34)38-29-23-44-52(39(29)43-25-42-38)32-13-12-26(41)21-35(32)54-2/h3-4,7-9,11-13,21,23,25,27,34H,5-6,10,14-20,22,24H2,1-2H3,(H,45,46)/t27-,34-/m0/s1
• InChIKey: LXGIHLOPVPADJB-FOPBOCKXSA-N
• XLogP: 4.47
• TPSA: 131.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.86
LogP ≤ 5	4.47
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]-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-(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 170444828) is (8S,11S)-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)-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)-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(cccc5nn3C)-c3cccc(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)-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 LXGIHLOPVPADJB-FOPBOCKXSA-N. The full InChI is InChI=1S/C40H44FN11O3/c1-48-33-10-5-15-50(16-6-14-49-17-19-55-20-18-49)40(53)34-22-27(45-36-11-4-8-30(46-36)28-7-3-9-31(47-48)37(28)33)24-51(34)38-29-23-44-52(39(29)43-25-42-38)32-13-12-26(41)21-35(32)54-2/h3-4,7-9,11-13,21,23,25,27,34H,5-6,10,14-20,22,24H2,1-2H3,(H,45,46)/t27-,34-/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)-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]-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 745.86 g/mol, XLogP of 4.47, 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]-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 170444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).