tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate

C137H173N39O11 — CID 158744457

About tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate

tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate (PubChem CID 158744457) has the molecular formula C137H173N39O11 and a molecular weight of 2542.15 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate
• PubChem CID: 158744457
• Molecular Formula: C137H173N39O11
• Molecular Weight: 2542.15 g/mol
• Exact Mass: 2540.42
• IUPAC Name: tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate
• SMILES: CCN1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CCN1CCN(Cc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCN(CC)CC2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCNCC2)n1
• InChI: InChI=1S/C30H37N11O.C30H39N7O4.C27H35N7O2.2C25H31N7O2/c1-2-38-9-11-39(12-10-38)18-27-25(17-41(36-27)20-29(42)40-8-7-26-28(19-40)35-37-34-26)23-15-31-30(32-16-23)33-24-13-21-5-3-4-6-22(21)14-24;1-5-40-27(38)20-37-18-25(26(34-37)19-35-10-12-36(13-11-35)29(39)41-30(2,3)4)23-16-31-28(32-17-23)33-24-14-21-8-6-7-9-22(21)15-24;1-3-32-9-11-33(12-10-32)18-25-24(17-34(31-25)19-26(35)36-4-2)22-15-28-27(29-16-22)30-23-13-20-7-5-6-8-21(20)14-23;1-2-30-7-9-31(10-8-30)16-23-22(15-32(29-23)17-24(33)34)20-13-26-25(27-14-20)28-21-11-18-5-3-4-6-19(18)12-21;1-2-34-24(33)17-32-15-22(23(30-32)16-31-9-7-26-8-10-31)20-13-27-25(28-14-20)29-21-11-18-5-3-4-6-19(18)12-21/h3-6,15-17,24H,2,7-14,18-20H2,1H3,(H,31,32,33)(H,34,35,37);6-9,16-18,24H,5,10-15,19-20H2,1-4H3,(H,31,32,33);5-8,15-17,23H,3-4,9-14,18-19H2,1-2H3,(H,28,29,30);3-6,13-15,21H,2,7-12,16-17H2,1H3,(H,33,34)(H,26,27,28);3-6,13-15,21,26H,2,7-12,16-17H2,1H3,(H,27,28,29)
• InChIKey: IMSANTJMTOOQJS-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 523.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.15
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate?

The IUPAC name of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate (CID 158744457) is tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate?

The canonical SMILES for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate is CCN1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CCN1CCN(Cc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCN(CC)CC2)n1.CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCNCC2)n1.

What is the InChIKey of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate?

The InChIKey is IMSANTJMTOOQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N11O.C30H39N7O4.C27H35N7O2.2C25H31N7O2/c1-2-38-9-11-39(12-10-38)18-27-25(17-41(36-27)20-29(42)40-8-7-26-28(19-40)35-37-34-26)23-15-31-30(32-16-23)33-24-13-21-5-3-4-6-22(21)14-24;1-5-40-27(38)20-37-18-25(26(34-37)19-35-10-12-36(13-11-35)29(39)41-30(2,3)4)23-16-31-28(32-17-23)33-24-14-21-8-6-7-9-22(21)15-24;1-3-32-9-11-33(12-10-32)18-25-24(17-34(31-25)19-26(35)36-4-2)22-15-28-27(29-16-22)30-23-13-20-7-5-6-8-21(20)14-23;1-2-30-7-9-31(10-8-30)16-23-22(15-32(29-23)17-24(33)34)20-13-26-25(27-14-20)28-21-11-18-5-3-4-6-19(18)12-21;1-2-34-24(33)17-32-15-22(23(30-32)16-31-9-7-26-8-10-31)20-13-27-25(28-14-20)29-21-11-18-5-3-4-6-19(18)12-21/h3-6,15-17,24H,2,7-14,18-20H2,1H3,(H,31,32,33)(H,34,35,37);6-9,16-18,24H,5,10-15,19-20H2,1-4H3,(H,31,32,33);5-8,15-17,23H,3-4,9-14,18-19H2,1-2H3,(H,28,29,30);3-6,13-15,21H,2,7-12,16-17H2,1H3,(H,33,34)(H,26,27,28);3-6,13-15,21,26H,2,7-12,16-17H2,1H3,(H,27,28,29).

What are the key properties of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate?

tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate has a molecular weight of 2542.15 g/mol, XLogP of 11.94, 41 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[(4-ethylpiperazin-1-yl)methyl]pyrazol-1-yl]acetate;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazin-1-ylmethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 158744457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).