(11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine

C40H41F3N12O — CID 169121221

About (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine

(11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine (PubChem CID 169121221) has the molecular formula C40H41F3N12O and a molecular weight of 762.85 g/mol. Its IUPAC name is (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine.

Molecular Properties

• Compound Name: (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine
• PubChem CID: 169121221
• Molecular Formula: C40H41F3N12O
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.35
• IUPAC Name: (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine
• SMILES: C=C1[C@@H]2CC(CN2c2nc(N3CC4CC(C3)O4)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C[C@@H](NC)CN1C
• InChI: InChI=1S/C40H41F3N12O/c1-21-35-13-25(47-36-7-5-6-32(48-36)29-10-24(42)12-33-37(29)53(22(2)46-33)18-26(44-3)16-51(21)4)17-54(35)38-30-15-45-55(34-9-8-23(41)11-31(34)43)39(30)50-40(49-38)52-19-27-14-28(20-52)56-27/h5-12,15,25-28,35,44H,1,13-14,16-20H2,2-4H3,(H,47,48)/t25?,26-,27?,28?,35-/m0/s1
• InChIKey: HLQPATHMQWZJHK-UZBSGEPPSA-N
• XLogP: 5.04
• TPSA: 117.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine?

The IUPAC name of (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine (CID 169121221) is (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine.

What is the SMILES notation for (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine?

The canonical SMILES for (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine is C=C1[C@@H]2CC(CN2c2nc(N3CC4CC(C3)O4)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C[C@@H](NC)CN1C.

What is the InChIKey of (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine?

The InChIKey is HLQPATHMQWZJHK-UZBSGEPPSA-N. The full InChI is InChI=1S/C40H41F3N12O/c1-21-35-13-25(47-36-7-5-6-32(48-36)29-10-24(42)12-33-37(29)53(22(2)46-33)18-26(44-3)16-51(21)4)17-54(35)38-30-15-45-55(34-9-8-23(41)11-31(34)43)39(30)50-40(49-38)52-19-27-14-28(20-52)56-27/h5-12,15,25-28,35,44H,1,13-14,16-20H2,2-4H3,(H,47,48)/t25?,26-,27?,28?,35-/m0/s1.

What are the key properties of (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine?

(11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine has a molecular weight of 762.85 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,15S)-10-[1-(2,4-difluorophenyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-N,13,18-trimethyl-12-methylidene-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-15-amine is sourced from PubChem (CID 169121221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).