2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride

C78H114ClI2N23O5 — CID 158889065

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride (PubChem CID 158889065) has the molecular formula C78H114ClI2N23O5 and a molecular weight of 1743.19 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride
• PubChem CID: 158889065
• Molecular Formula: C78H114ClI2N23O5
• Molecular Weight: 1743.19 g/mol
• Exact Mass: 1741.72
• IUPAC Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride
• SMILES: CC(=O)C1CCN(C)CC1.CC(=O)n1ccc(C2CCN(C)CC2)n1.CCOC(=O)Cn1cc(I)c(C2CCN(C)CC2)n1.CN1CCC(c2[nH]ncc2I)CC1.CN1CCC(c2ccn[nH]2)CC1.Cl.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C2CCNCC2)n1)N1CCc2n[nH]nc2C1
• InChI: InChI=1S/C28H32N10O.C13H20IN3O2.C11H17N3O.C9H14IN3.C9H15N3.C8H15NO.ClH/c39-26(37-10-7-24-25(16-37)34-36-33-24)17-38-15-23(27(35-38)18-5-8-29-9-6-18)21-13-30-28(31-14-21)32-22-11-19-3-1-2-4-20(19)12-22;1-3-19-12(18)9-17-8-11(14)13(15-17)10-4-6-16(2)7-5-10;1-9(15)14-8-5-11(12-14)10-3-6-13(2)7-4-10;1-13-4-2-7(3-5-13)9-8(10)6-11-12-9;1-12-6-3-8(4-7-12)9-2-5-10-11-9;1-7(10)8-3-5-9(2)6-4-8;/h1-4,13-15,18,22,29H,5-12,16-17H2,(H,30,31,32)(H,33,34,36);8,10H,3-7,9H2,1-2H3;5,8,10H,3-4,6-7H2,1-2H3;6-7H,2-5H2,1H3,(H,11,12);2,5,8H,3-4,6-7H2,1H3,(H,10,11);8H,3-6H2,1-2H3;1H
• InChIKey: LJYXGSYFXVRPRZ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 299.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.19
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride?

The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride (CID 158889065) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride.

What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride?

The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride is CC(=O)C1CCN(C)CC1.CC(=O)n1ccc(C2CCN(C)CC2)n1.CCOC(=O)Cn1cc(I)c(C2CCN(C)CC2)n1.CN1CCC(c2[nH]ncc2I)CC1.CN1CCC(c2ccn[nH]2)CC1.Cl.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C2CCNCC2)n1)N1CCc2n[nH]nc2C1.

What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride?

The InChIKey is LJYXGSYFXVRPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O.C13H20IN3O2.C11H17N3O.C9H14IN3.C9H15N3.C8H15NO.ClH/c39-26(37-10-7-24-25(16-37)34-36-33-24)17-38-15-23(27(35-38)18-5-8-29-9-6-18)21-13-30-28(31-14-21)32-22-11-19-3-1-2-4-20(19)12-22;1-3-19-12(18)9-17-8-11(14)13(15-17)10-4-6-16(2)7-5-10;1-9(15)14-8-5-11(12-14)10-3-6-13(2)7-4-10;1-13-4-2-7(3-5-13)9-8(10)6-11-12-9;1-12-6-3-8(4-7-12)9-2-5-10-11-9;1-7(10)8-3-5-9(2)6-4-8;/h1-4,13-15,18,22,29H,5-12,16-17H2,(H,30,31,32)(H,33,34,36);8,10H,3-7,9H2,1-2H3;5,8,10H,3-4,6-7H2,1-2H3;6-7H,2-5H2,1H3,(H,11,12);2,5,8H,3-4,6-7H2,1H3,(H,10,11);8H,3-6H2,1-2H3;1H.

What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride?

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride has a molecular weight of 1743.19 g/mol, XLogP of 9.68, 14 rotatable bonds, 5 hydrogen bond donors, and 24 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-piperidin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;ethyl 2-[4-iodo-3-(1-methylpiperidin-4-yl)pyrazol-1-yl]acetate;4-(4-iodo-1H-pyrazol-5-yl)-1-methylpiperidine;1-(1-methylpiperidin-4-yl)ethanone;1-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone;1-methyl-4-(1H-pyrazol-5-yl)piperidine;hydrochloride is sourced from PubChem (CID 158889065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).