N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one

C94H92N12O11S2 — CID 158900779

About N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one

N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one (PubChem CID 158900779) has the molecular formula C94H92N12O11S2 and a molecular weight of 1629.98 g/mol. Its IUPAC name is N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one.

Molecular Properties

• Compound Name: N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one
• PubChem CID: 158900779
• Molecular Formula: C94H92N12O11S2
• Molecular Weight: 1629.98 g/mol
• Exact Mass: 1628.64
• IUPAC Name: N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one
• SMILES: CC1=Cc2cc(Oc3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc2C1.CC1=Cc2cc(Oc3ccnc(Nc4cccc(OCCCN5CCS(=O)(=O)CC5)c4)n3)ccc2C1.CCC(=O)c1cccc(Nc2nccc(Oc3ccc4c(c3)C=C(C)C4)n2)c1.COc1cccc(Cc2cc(Oc3ccc4[nH]c(C)cc4c3)ccn2)c1
• InChI: InChI=1S/C27H30N4O4S.C23H21N3O2.C22H21N3O3S.C22H20N2O2/c1-20-16-21-6-7-25(18-22(21)17-20)35-26-8-9-28-27(30-26)29-23-4-2-5-24(19-23)34-13-3-10-31-11-14-36(32,33)15-12-31;1-3-21(27)17-5-4-6-19(13-17)25-23-24-10-9-22(26-23)28-20-8-7-16-11-15(2)12-18(16)14-20;1-15-11-17-5-8-20(13-18(17)12-15)28-21-9-10-23-22(25-21)24-19-6-3-16(4-7-19)14-29(2,26)27;1-15-10-17-13-20(6-7-22(17)24-15)26-21-8-9-23-18(14-21)11-16-4-3-5-19(12-16)25-2/h2,4-9,17-19H,3,10-16H2,1H3,(H,28,29,30);4-10,12-14H,3,11H2,1-2H3,(H,24,25,26);3-10,12-13H,11,14H2,1-2H3,(H,23,24,25);3-10,12-14,24H,11H2,1-2H3
• InChIKey: JFKKVJRUGTZWKU-UHFFFAOYSA-N
• XLogP: 19.82
• TPSA: 286.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.98
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one?

The IUPAC name of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one (CID 158900779) is N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one.

What is the SMILES notation for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one?

The canonical SMILES for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one is CC1=Cc2cc(Oc3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc2C1.CC1=Cc2cc(Oc3ccnc(Nc4cccc(OCCCN5CCS(=O)(=O)CC5)c4)n3)ccc2C1.CCC(=O)c1cccc(Nc2nccc(Oc3ccc4c(c3)C=C(C)C4)n2)c1.COc1cccc(Cc2cc(Oc3ccc4[nH]c(C)cc4c3)ccn2)c1.

What is the InChIKey of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one?

The InChIKey is JFKKVJRUGTZWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S.C23H21N3O2.C22H21N3O3S.C22H20N2O2/c1-20-16-21-6-7-25(18-22(21)17-20)35-26-8-9-28-27(30-26)29-23-4-2-5-24(19-23)34-13-3-10-31-11-14-36(32,33)15-12-31;1-3-21(27)17-5-4-6-19(13-17)25-23-24-10-9-22(26-23)28-20-8-7-16-11-15(2)12-18(16)14-20;1-15-11-17-5-8-20(13-18(17)12-15)28-21-9-10-23-22(25-21)24-19-6-3-16(4-7-19)14-29(2,26)27;1-15-10-17-13-20(6-7-22(17)24-15)26-21-8-9-23-18(14-21)11-16-4-3-5-19(12-16)25-2/h2,4-9,17-19H,3,10-16H2,1H3,(H,28,29,30);4-10,12-14H,3,11H2,1-2H3,(H,24,25,26);3-10,12-13H,11,14H2,1-2H3,(H,23,24,25);3-10,12-14,24H,11H2,1-2H3.

What are the key properties of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one?

N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one has a molecular weight of 1629.98 g/mol, XLogP of 19.82, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;5-[[2-[(3-methoxyphenyl)methyl]-4-pyridinyl]oxy]-2-methyl-1H-indole;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine;1-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 158900779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).