(8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one

C40H38F2N14OS — CID 176675412

About (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one

(8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one (PubChem CID 176675412) has the molecular formula C40H38F2N14OS and a molecular weight of 800.90 g/mol. Its IUPAC name is (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one.

Molecular Properties

• Compound Name: (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one
• PubChem CID: 176675412
• Molecular Formula: C40H38F2N14OS
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.30
• IUPAC Name: (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one
• SMILES: Cc1nc2ccnc3c2n1CCCN(C)C(=O)[C@@H]1C[C@@H](CN1c1nc(N2C4CC2CN(c2nccs2)C4)nc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
• InChI: InChI=1S/C40H38F2N14OS/c1-22-46-30-9-10-43-34-29-5-3-6-33(48-29)47-24-16-32(38(57)51(2)12-4-13-53(22)35(30)34)54(19-24)36-27-18-45-56(31-8-7-23(41)15-28(31)42)37(27)50-39(49-36)55-25-17-26(55)21-52(20-25)40-44-11-14-58-40/h3,5-11,14-15,18,24-26,32H,4,12-13,16-17,19-21H2,1-2H3,(H,47,48)/t24-,25?,26?,32-/m0/s1
• InChIKey: ULVRGDZJRRDFQY-QVSKKYKCSA-N
• XLogP: 5.05
• TPSA: 142.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one?

The IUPAC name of (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one (CID 176675412) is (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one.

What is the SMILES notation for (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one?

The canonical SMILES for (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one is Cc1nc2ccnc3c2n1CCCN(C)C(=O)[C@@H]1C[C@@H](CN1c1nc(N2C4CC2CN(c2nccs2)C4)nc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1.

What is the InChIKey of (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one?

The InChIKey is ULVRGDZJRRDFQY-QVSKKYKCSA-N. The full InChI is InChI=1S/C40H38F2N14OS/c1-22-46-30-9-10-43-34-29-5-3-6-33(48-29)47-24-16-32(38(57)51(2)12-4-13-53(22)35(30)34)54(19-24)36-27-18-45-56(31-8-7-23(41)15-28(31)42)37(27)50-39(49-36)55-25-17-26(55)21-52(20-25)40-44-11-14-58-40/h3,5-11,14-15,18,24-26,32H,4,12-13,16-17,19-21H2,1-2H3,(H,47,48)/t24-,25?,26?,32-/m0/s1.

What are the key properties of (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one?

(8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one has a molecular weight of 800.90 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7,10,13,17,19,23,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,18,20(24),21-heptaen-12-one is sourced from PubChem (CID 176675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).