tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol

C57H71F2N15O10S2 — CID 162225514

About tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol

tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol (PubChem CID 162225514) has the molecular formula C57H71F2N15O10S2 and a molecular weight of 1228.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol
• PubChem CID: 162225514
• Molecular Formula: C57H71F2N15O10S2
• Molecular Weight: 1228.42 g/mol
• Exact Mass: 1227.49
• IUPAC Name: tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.Cc1ncc(O)cn1
• InChI: InChI=1S/C27H31FN8O3.C13H13FN4O4S2.C12H21NO2.C5H6N2O/c1-13-30-10-17(11-31-13)38-25-34-23-21(18-7-15(28)8-20(29-5)22(18)33-23)24(35-25)36-12-14-6-16(36)9-19(14)32-26(37)39-27(2,3)4;1-15-8-5-6(14)4-7-9-11(16-10(7)8)17-13(24(3,21)22)18-12(9)23(2,19)20;1-12(2,3)15-11(14)13-10-7-8-4-5-9(10)6-8;1-4-6-2-5(8)3-7-4/h7-8,10-11,14,16,19,29H,6,9,12H2,1-5H3,(H,32,37)(H,33,34,35);4-5,15H,1-3H3,(H,16,17,18);8-10H,4-7H2,1-3H3,(H,13,14);2-3,8H,1H3/t14-,16-,19-;;8-,9+,10-;/m1.1./s1
• InChIKey: ZURZEOQNLVXRJZ-CCSICSQDSA-N
• XLogP: 8.96
• TPSA: 336.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.42
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol?

The IUPAC name of tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol (CID 162225514) is tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol.

What is the SMILES notation for tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol?

The canonical SMILES for tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol is CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.Cc1ncc(O)cn1.

What is the InChIKey of tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol?

The InChIKey is ZURZEOQNLVXRJZ-CCSICSQDSA-N. The full InChI is InChI=1S/C27H31FN8O3.C13H13FN4O4S2.C12H21NO2.C5H6N2O/c1-13-30-10-17(11-31-13)38-25-34-23-21(18-7-15(28)8-20(29-5)22(18)33-23)24(35-25)36-12-14-6-16(36)9-19(14)32-26(37)39-27(2,3)4;1-15-8-5-6(14)4-7-9-11(16-10(7)8)17-13(24(3,21)22)18-12(9)23(2,19)20;1-12(2,3)15-11(14)13-10-7-8-4-5-9(10)6-8;1-4-6-2-5(8)3-7-4/h7-8,10-11,14,16,19,29H,6,9,12H2,1-5H3,(H,32,37)(H,33,34,35);4-5,15H,1-3H3,(H,16,17,18);8-10H,4-7H2,1-3H3,(H,13,14);2-3,8H,1H3/t14-,16-,19-;;8-,9+,10-;/m1.1./s1.

What are the key properties of tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol?

tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol has a molecular weight of 1228.42 g/mol, XLogP of 8.96, 9 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamate;tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate;6-fluoro-N-methyl-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-amine;2-methylpyrimidin-5-ol is sourced from PubChem (CID 162225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).