(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

C40H44F2N12O3 — CID 169121581

About (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (PubChem CID 169121581) has the molecular formula C40H44F2N12O3 and a molecular weight of 778.87 g/mol. Its IUPAC name is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.

Molecular Properties

• Compound Name: (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
• PubChem CID: 169121581
• Molecular Formula: C40H44F2N12O3
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.36
• IUPAC Name: (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
• SMILES: CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2C2=NC(N3CCN(C)CC3=O)Nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(C)cc3nc(C)n(c23)C1
• InChI: InChI=1S/C40H44F2N12O3/c1-22-13-27-30-7-6-8-34(46-30)45-25-16-33(39(56)50(4)19-26(57-5)20-52-23(2)44-31(14-22)36(27)52)53(18-25)37-28-17-43-54(32-10-9-24(41)15-29(32)42)38(28)48-40(47-37)51-12-11-49(3)21-35(51)55/h6-10,13-15,17,25-26,33,40,48H,11-12,16,18-21H2,1-5H3,(H,45,46)/t25-,26-,33-,40?/m0/s1
• InChIKey: DUXYTZMTPKIGDJ-BRAGMMKHSA-N
• XLogP: 3.45
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (CID 169121581) is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.

What is the SMILES notation for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The canonical SMILES for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2C2=NC(N3CCN(C)CC3=O)Nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(C)cc3nc(C)n(c23)C1.

What is the InChIKey of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The InChIKey is DUXYTZMTPKIGDJ-BRAGMMKHSA-N. The full InChI is InChI=1S/C40H44F2N12O3/c1-22-13-27-30-7-6-8-34(46-30)45-25-16-33(39(56)50(4)19-26(57-5)20-52-23(2)44-31(14-22)36(27)52)53(18-25)37-28-17-43-54(32-10-9-24(41)15-29(32)42)38(28)48-40(47-37)51-12-11-49(3)21-35(51)55/h6-10,13-15,17,25-26,33,40,48H,11-12,16,18-21H2,1-5H3,(H,45,46)/t25-,26-,33-,40?/m0/s1.

What are the key properties of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one has a molecular weight of 778.87 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-(4-methyl-2-oxopiperazin-1-yl)-6,7-dihydropyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is sourced from PubChem (CID 169121581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).