2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate

C123H142N34O14 — CID 161074656

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate (PubChem CID 161074656) has the molecular formula C123H142N34O14 and a molecular weight of 2320.71 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate
• PubChem CID: 161074656
• Molecular Formula: C123H142N34O14
• Molecular Weight: 2320.71 g/mol
• Exact Mass: 2319.14
• IUPAC Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate
• SMILES: CCN1CC(Oc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.CCN1CC(Oc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(C)C2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(CC)C2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CNC2)n1
• InChI: InChI=1S/C28H32N10O2.C25H30N6O3.C24H28N6O3.2C23H26N6O3/c1-2-36-13-22(14-36)40-27-23(15-38(34-27)17-26(39)37-8-7-24-25(16-37)33-35-32-24)20-11-29-28(30-12-20)31-21-9-18-5-3-4-6-19(18)10-21;1-3-30-13-21(14-30)34-24-22(15-31(29-24)16-23(32)33-4-2)19-11-26-25(27-12-19)28-20-9-17-7-5-6-8-18(17)10-20;1-3-32-22(31)15-30-14-21(23(28-30)33-20-12-29(2)13-20)18-10-25-24(26-11-18)27-19-8-16-6-4-5-7-17(16)9-19;1-2-31-21(30)14-29-13-20(22(28-29)32-19-11-24-12-19)17-9-25-23(26-10-17)27-18-7-15-5-3-4-6-16(15)8-18;1-2-28-11-19(12-28)32-22-20(13-29(27-22)14-21(30)31)17-9-24-23(25-10-17)26-18-7-15-5-3-4-6-16(15)8-18/h3-6,11-12,15,21-22H,2,7-10,13-14,16-17H2,1H3,(H,29,30,31)(H,32,33,35);5-8,11-12,15,20-21H,3-4,9-10,13-14,16H2,1-2H3,(H,26,27,28);4-7,10-11,14,19-20H,3,8-9,12-13,15H2,1-2H3,(H,25,26,27);3-6,9-10,13,18-19,24H,2,7-8,11-12,14H2,1H3,(H,25,26,27);3-6,9-10,13,18-19H,2,7-8,11-12,14H2,1H3,(H,30,31)(H,24,25,26)
• InChIKey: UFCKVALXUPYGOU-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 527.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 41
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2320.71
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate?

The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate (CID 161074656) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate.

What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate?

The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate is CCN1CC(Oc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.CCN1CC(Oc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(C)C2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(CC)C2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CNC2)n1.

What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate?

The InChIKey is UFCKVALXUPYGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2.C25H30N6O3.C24H28N6O3.2C23H26N6O3/c1-2-36-13-22(14-36)40-27-23(15-38(34-27)17-26(39)37-8-7-24-25(16-37)33-35-32-24)20-11-29-28(30-12-20)31-21-9-18-5-3-4-6-19(18)10-21;1-3-30-13-21(14-30)34-24-22(15-31(29-24)16-23(32)33-4-2)19-11-26-25(27-12-19)28-20-9-17-7-5-6-8-18(17)10-20;1-3-32-22(31)15-30-14-21(23(28-30)33-20-12-29(2)13-20)18-10-25-24(26-11-18)27-19-8-16-6-4-5-7-17(16)9-19;1-2-31-21(30)14-29-13-20(22(28-29)32-19-11-24-12-19)17-9-25-23(26-10-17)27-18-7-15-5-3-4-6-16(15)8-18;1-2-28-11-19(12-28)32-22-20(13-29(27-22)14-21(30)31)17-9-24-23(25-10-17)26-18-7-15-5-3-4-6-16(15)8-18/h3-6,11-12,15,21-22H,2,7-10,13-14,16-17H2,1H3,(H,29,30,31)(H,32,33,35);5-8,11-12,15,20-21H,3-4,9-10,13-14,16H2,1-2H3,(H,26,27,28);4-7,10-11,14,19-20H,3,8-9,12-13,15H2,1-2H3,(H,25,26,27);3-6,9-10,13,18-19,24H,2,7-8,11-12,14H2,1H3,(H,25,26,27);3-6,9-10,13,18-19H,2,7-8,11-12,14H2,1H3,(H,30,31)(H,24,25,26).

What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate?

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate has a molecular weight of 2320.71 g/mol, XLogP of 10.37, 41 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[3-(azetidin-3-yloxy)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-ethylazetidin-3-yl)oxypyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetate is sourced from PubChem (CID 161074656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).