1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione

C78H82N20O6 — CID 160500045

About 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione

1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione (PubChem CID 160500045) has the molecular formula C78H82N20O6 and a molecular weight of 1395.65 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione
• PubChem CID: 160500045
• Molecular Formula: C78H82N20O6
• Molecular Weight: 1395.65 g/mol
• Exact Mass: 1394.67
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione
• SMILES: CC(=O)c1cnc(NC2Cc3ccccc3C2)nc1.CCC(=O)CC(=O)c1cnc(NC2Cc3ccccc3C2)nc1.CCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)N1CCc2n[nH]nc2C1.CCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)O
• InChI: InChI=1S/C25H27N9O.C20H21N5O2.C18H19N3O2.C15H15N3O/c1-2-20-11-22(31-34(20)15-24(35)33-8-7-21-23(14-33)30-32-29-21)18-12-26-25(27-13-18)28-19-9-16-5-3-4-6-17(16)10-19;1-2-17-9-18(24-25(17)12-19(26)27)15-10-21-20(22-11-15)23-16-7-13-5-3-4-6-14(13)8-16;1-2-16(22)9-17(23)14-10-19-18(20-11-14)21-15-7-12-5-3-4-6-13(12)8-15;1-10(19)13-8-16-15(17-9-13)18-14-6-11-4-2-3-5-12(11)7-14/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);3-6,9-11,16H,2,7-8,12H2,1H3,(H,26,27)(H,21,22,23);3-6,10-11,15H,2,7-9H2,1H3,(H,19,20,21);2-5,8-9,14H,6-7H2,1H3,(H,16,17,18)
• InChIKey: QRQZRKULCRUYGA-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 337.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.65
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione (CID 160500045) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione is CC(=O)c1cnc(NC2Cc3ccccc3C2)nc1.CCC(=O)CC(=O)c1cnc(NC2Cc3ccccc3C2)nc1.CCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)N1CCc2n[nH]nc2C1.CCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)O.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione?

The InChIKey is QRQZRKULCRUYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O.C20H21N5O2.C18H19N3O2.C15H15N3O/c1-2-20-11-22(31-34(20)15-24(35)33-8-7-21-23(14-33)30-32-29-21)18-12-26-25(27-13-18)28-19-9-16-5-3-4-6-17(16)10-19;1-2-17-9-18(24-25(17)12-19(26)27)15-10-21-20(22-11-15)23-16-7-13-5-3-4-6-14(13)8-16;1-2-16(22)9-17(23)14-10-19-18(20-11-14)21-15-7-12-5-3-4-6-13(12)8-15;1-10(19)13-8-16-15(17-9-13)18-14-6-11-4-2-3-5-12(11)7-14/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);3-6,9-11,16H,2,7-8,12H2,1H3,(H,26,27)(H,21,22,23);3-6,10-11,15H,2,7-9H2,1H3,(H,19,20,21);2-5,8-9,14H,6-7H2,1H3,(H,16,17,18).

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione?

1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione has a molecular weight of 1395.65 g/mol, XLogP of 9.62, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetic acid;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pentane-1,3-dione is sourced from PubChem (CID 160500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).