acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride

C88H116Cl2F6N24O16S2 — CID 159135052

About acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride

acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride (PubChem CID 159135052) has the molecular formula C88H116Cl2F6N24O16S2 and a molecular weight of 2015.08 g/mol. Its IUPAC name is acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride.

Molecular Properties

• Compound Name: acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride
• PubChem CID: 159135052
• Molecular Formula: C88H116Cl2F6N24O16S2
• Molecular Weight: 2015.08 g/mol
• Exact Mass: 2012.77
• IUPAC Name: acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride
• SMILES: C.C.CC(=O)O.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3CC4(CCCC4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4(CCCC4N)C3)c12.Cl.Cl.NC1CCCC12CNC2
• InChI: InChI=1S/C29H34F2N8O4.C24H26F2N8O2.C18H20F2N4O6S2.C7H14N2.C6H8N2O2.C2H4O2.2CH4.2ClH/c1-14(40)23-33-10-15(11-34-23)42-26-36-24-20(25(37-26)39-12-29(13-39)8-6-7-18(29)32)19-21(31)16(30)9-17(22(19)35-24)38(5)27(41)43-28(2,3)4;1-11(35)20-29-7-12(8-30-20)36-23-32-21-17(16-18(26)13(25)6-14(28-2)19(16)31-21)22(33-23)34-9-24(10-34)5-3-4-15(24)27;1-18(2,3)30-17(25)24(4)9-7-8(19)12(20)10-11-14(21-13(9)10)22-16(32(6,28)29)23-15(11)31(5,26)27;8-6-2-1-3-7(6)4-9-5-7;1-4(9)6-7-2-5(10)3-8-6;1-2(3)4;;;;/h9-11,14,18,40H,6-8,12-13,32H2,1-5H3,(H,35,36,37);6-8,11,15,28,35H,3-5,9-10,27H2,1-2H3,(H,31,32,33);7H,1-6H3,(H,21,22,23);6,9H,1-5,8H2;2-4,9-10H,1H3;1H3,(H,3,4);2*1H4;2*1H
• InChIKey: SCTXQILBZZJJLN-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 574.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.08
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride?

The IUPAC name of acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride (CID 159135052) is acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride.

What is the SMILES notation for acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride?

The canonical SMILES for acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride is C.C.CC(=O)O.CC(O)c1ncc(O)cn1.CC(O)c1ncc(Oc2nc(N3CC4(CCCC4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1.CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4(CCCC4N)C3)c12.Cl.Cl.NC1CCCC12CNC2.

What is the InChIKey of acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride?

The InChIKey is SCTXQILBZZJJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O4.C24H26F2N8O2.C18H20F2N4O6S2.C7H14N2.C6H8N2O2.C2H4O2.2CH4.2ClH/c1-14(40)23-33-10-15(11-34-23)42-26-36-24-20(25(37-26)39-12-29(13-39)8-6-7-18(29)32)19-21(31)16(30)9-17(22(19)35-24)38(5)27(41)43-28(2,3)4;1-11(35)20-29-7-12(8-30-20)36-23-32-21-17(16-18(26)13(25)6-14(28-2)19(16)31-21)22(33-23)34-9-24(10-34)5-3-4-15(24)27;1-18(2,3)30-17(25)24(4)9-7-8(19)12(20)10-11-14(21-13(9)10)22-16(32(6,28)29)23-15(11)31(5,26)27;8-6-2-1-3-7(6)4-9-5-7;1-4(9)6-7-2-5(10)3-8-6;1-2(3)4;;;;/h9-11,14,18,40H,6-8,12-13,32H2,1-5H3,(H,35,36,37);6-8,11,15,28,35H,3-5,9-10,27H2,1-2H3,(H,31,32,33);7H,1-6H3,(H,21,22,23);6,9H,1-5,8H2;2-4,9-10H,1H3;1H3,(H,3,4);2*1H4;2*1H.

What are the key properties of acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride?

acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride has a molecular weight of 2015.08 g/mol, XLogP of 13.19, 14 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-azaspiro[3.4]octan-5-amine;tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[5,6-difluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;2-(1-hydroxyethyl)pyrimidin-5-ol;methane;dihydrochloride is sourced from PubChem (CID 159135052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).