2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine

C98H113N16O15PS8 — CID 159847005

About 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine

2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine (PubChem CID 159847005) has the molecular formula C98H113N16O15PS8 and a molecular weight of 2042.59 g/mol. Its IUPAC name is 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine.

Molecular Properties

• Compound Name: 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine
• PubChem CID: 159847005
• Molecular Formula: C98H113N16O15PS8
• Molecular Weight: 2042.59 g/mol
• Exact Mass: 2040.61
• IUPAC Name: 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine
• SMILES: CCCCS(=O)C1=C(N)c2c(-c3ccc(CNC(=O)NCCO)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCN)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCOC(=O)CN(C)C)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCOP(=O)(O)O)cc3)cc(-c3nccs3)nc2C1
• InChI: InChI=1S/C27H32N4O4S2.C25H29N5O3S2.C23H26N4O2S2.C23H26N3O6PS2/c1-4-5-14-37(33)23-16-21-25(26(23)28)20(15-22(30-21)27-29-10-13-36-27)18-6-8-19(9-7-18)34-11-12-35-24(32)17-31(2)3;1-2-3-12-35(33)21-14-19-22(23(21)26)18(13-20(30-19)24-27-9-11-34-24)17-6-4-16(5-7-17)15-29-25(32)28-8-10-31;1-2-3-12-31(28)20-14-18-21(22(20)25)17(13-19(27-18)23-26-9-11-30-23)15-4-6-16(7-5-15)29-10-8-24;1-2-3-12-35(30)20-14-18-21(22(20)24)17(13-19(26-18)23-25-8-11-34-23)15-4-6-16(7-5-15)31-9-10-32-33(27,28)29/h6-10,13,15H,4-5,11-12,14,16-17,28H2,1-3H3;4-7,9,11,13,31H,2-3,8,10,12,14-15,26H2,1H3,(H2,28,29,32);4-7,9,11,13H,2-3,8,10,12,14,24-25H2,1H3;4-8,11,13H,2-3,9-10,12,14,24H2,1H3,(H2,27,28,29)
• InChIKey: NPKZPAUFZMSKCV-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 486.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.59
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine?

The IUPAC name of 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine (CID 159847005) is 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine.

What is the SMILES notation for 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine?

The canonical SMILES for 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine is CCCCS(=O)C1=C(N)c2c(-c3ccc(CNC(=O)NCCO)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCN)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCOC(=O)CN(C)C)cc3)cc(-c3nccs3)nc2C1.CCCCS(=O)C1=C(N)c2c(-c3ccc(OCCOP(=O)(O)O)cc3)cc(-c3nccs3)nc2C1.

What is the InChIKey of 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine?

The InChIKey is NPKZPAUFZMSKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2.C25H29N5O3S2.C23H26N4O2S2.C23H26N3O6PS2/c1-4-5-14-37(33)23-16-21-25(26(23)28)20(15-22(30-21)27-29-10-13-36-27)18-6-8-19(9-7-18)34-11-12-35-24(32)17-31(2)3;1-2-3-12-35(33)21-14-19-22(23(21)26)18(13-20(30-19)24-27-9-11-34-24)17-6-4-16(5-7-17)15-29-25(32)28-8-10-31;1-2-3-12-31(28)20-14-18-21(22(20)25)17(13-19(27-18)23-26-9-11-30-23)15-4-6-16(7-5-15)29-10-8-24;1-2-3-12-35(30)20-14-18-21(22(20)24)17(13-19(26-18)23-25-8-11-34-23)15-4-6-16(7-5-15)31-9-10-32-33(27,28)29/h6-10,13,15H,4-5,11-12,14,16-17,28H2,1-3H3;4-7,9,11,13,31H,2-3,8,10,12,14-15,26H2,1H3,(H2,28,29,32);4-7,9,11,13H,2-3,8,10,12,14,24-25H2,1H3;4-8,11,13H,2-3,9-10,12,14,24H2,1H3,(H2,27,28,29).

What are the key properties of 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine?

2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine has a molecular weight of 2042.59 g/mol, XLogP of 15.52, 42 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;1-[[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine is sourced from PubChem (CID 159847005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).