CID 158483088

C93H173F3N24O13S2 — CID 158483088

IUPAC—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC[C@]4(C[C@@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@H]1C[C@]12CCNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.32H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-11-16(12-31-14)38-24-33-22-20(23(34-24)36-7-6-27(13-36)10-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-8-13(9-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-4-3-22(10-31)7-16(22)24;7-5-3-6(5)1-2-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-9,11-12,19H,6-7,10,13,29H2,1-5H3,(H,32,33,34);5-6,8-9,16,25H,3-4,7,10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;32*1H/t;19-,27-;16-,22-;5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.000................................../s1/i;;;;;;32*1+1D
InChIKeyHHTMVKWIUWYMDS-XPXCGXCNSA-N
MW2021.08 g/mol
LogP21.83
Rot. Bonds17

About CID 158483088

CID 158483088 (PubChem CID 158483088) has the molecular formula C93H173F3N24O13S2 and a molecular weight of 2021.08 g/mol.

Molecular Properties

Compound NameCID 158483088
PubChem CID158483088
Molecular FormulaC93H173F3N24O13S2
Molecular Weight2021.08 g/mol
Exact Mass2019.70
IUPAC Name—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC[C@]4(C[C@@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@H]1C[C@]12CCNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.32H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-11-16(12-31-14)38-24-33-22-20(23(34-24)36-7-6-27(13-36)10-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-8-13(9-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-4-3-22(10-31)7-16(22)24;7-5-3-6(5)1-2-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-9,11-12,19H,6-7,10,13,29H2,1-5H3,(H,32,33,34);5-6,8-9,16,25H,3-4,7,10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;32*1H/t;19-,27-;16-,22-;5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.000................................../s1/i;;;;;;32*1+1D
InChIKeyHHTMVKWIUWYMDS-XPXCGXCNSA-N
XLogP21.83
TPSA495.16 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002021.08
LogP ≤ 521.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

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4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;4-(3-amino-3-methylpyrrolidin-1-yl)-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;methyl 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 158483088?
The IUPAC name of CID 158483088 (CID 158483088) is not available.
What is the SMILES notation for CID 158483088?
The canonical SMILES for CID 158483088 is C.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC[C@]4(C[C@@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@H]1C[C@]12CCNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 158483088?
The InChIKey is HHTMVKWIUWYMDS-XPXCGXCNSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.32H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-11-16(12-31-14)38-24-33-22-20(23(34-24)36-7-6-27(13-36)10-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-8-13(9-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-4-3-22(10-31)7-16(22)24;7-5-3-6(5)1-2-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-9,11-12,19H,6-7,10,13,29H2,1-5H3,(H,32,33,34);5-6,8-9,16,25H,3-4,7,10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;32*1H/t;19-,27-;16-,22-;5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.000................................../s1/i;;;;;;32*1+1D.
What are the key properties of CID 158483088?
CID 158483088 has a molecular weight of 2021.08 g/mol, XLogP of 21.83, 17 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158483088 is sourced from PubChem (CID 158483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).