N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

C67H74N22O5S — CID 157450598

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 157450598) has the molecular formula C67H74N22O5S and a molecular weight of 1299.54 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
• PubChem CID: 157450598
• Molecular Formula: C67H74N22O5S
• Molecular Weight: 1299.54 g/mol
• Exact Mass: 1298.59
• IUPAC Name: N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCN4CCS(=O)(=O)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H](O)CO)n3)c2)cn1
• InChI: InChI=1S/C24H28N8O2S.C22H23N7O.C21H23N7O2/c1-30-8-6-22(29-30)21-16-26-23(19-5-3-4-18(14-19)20-15-27-31(2)17-20)28-24(21)25-7-9-32-10-12-35(33,34)13-11-32;1-28-7-6-20(27-28)19-12-23-21(26-22(19)25-17-9-18(30)10-17)15-5-3-4-14(8-15)16-11-24-29(2)13-16;1-27-7-6-19(26-27)18-11-23-20(25-21(18)22-10-17(30)13-29)15-5-3-4-14(8-15)16-9-24-28(2)12-16/h3-6,8,14-17H,7,9-13H2,1-2H3,(H,25,26,28);3-8,11-13,17-18,30H,9-10H2,1-2H3,(H,23,25,26);3-9,11-12,17,29-30H,10,13H2,1-2H3,(H,22,23,25)/t;;17-/m..0/s1
• InChIKey: BSTGQEXJYQNXBK-IHJWVNRUSA-N
• XLogP: 6.68
• TPSA: 318.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1299.54
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?

The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (CID 157450598) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.

What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?

The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCN4CCS(=O)(=O)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H](O)CO)n3)c2)cn1.

What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?

The InChIKey is BSTGQEXJYQNXBK-IHJWVNRUSA-N. The full InChI is InChI=1S/C24H28N8O2S.C22H23N7O.C21H23N7O2/c1-30-8-6-22(29-30)21-16-26-23(19-5-3-4-18(14-19)20-15-27-31(2)17-20)28-24(21)25-7-9-32-10-12-35(33,34)13-11-32;1-28-7-6-20(27-28)19-12-23-21(26-22(19)25-17-9-18(30)10-17)15-5-3-4-14(8-15)16-11-24-29(2)13-16;1-27-7-6-19(26-27)18-11-23-20(25-21(18)22-10-17(30)13-29)15-5-3-4-14(8-15)16-9-24-28(2)12-16/h3-6,8,14-17H,7,9-13H2,1-2H3,(H,25,26,28);3-8,11-13,17-18,30H,9-10H2,1-2H3,(H,23,25,26);3-9,11-12,17,29-30H,10,13H2,1-2H3,(H,22,23,25)/t;;17-/m..0/s1.

What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 1299.54 g/mol, XLogP of 6.68, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 157450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).