tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone

C112H111I2N31O8 — CID 158752990

About tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone (PubChem CID 158752990) has the molecular formula C112H111I2N31O8 and a molecular weight of 2273.14 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone
• PubChem CID: 158752990
• Molecular Formula: C112H111I2N31O8
• Molecular Weight: 2273.14 g/mol
• Exact Mass: 2271.73
• IUPAC Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone
• SMILES: CC(=O)c1ccncc1.CC(=O)n1ccc(-c2ccncc2)n1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(-c2ccncc2)n1.CC(C)(C)OC(=O)Cn1cc(I)c(-c2ccncc2)n1.CN(C)/C=C/C(=O)c1ccncc1.Ic1cn[nH]c1-c1ccncc1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(-c2ccncc2)n1)N1CCc2n[nH]nc2C1.c1cc(-c2ccn[nH]2)ccn1
• InChI: InChI=1S/C28H26N10O.C27H28N6O2.C14H16IN3O2.C10H9N3O.C10H12N2O.C8H6IN3.C8H7N3.C7H7NO/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;1-27(2,3)35-24(34)17-33-16-23(25(32-33)18-8-10-28-11-9-18)21-14-29-26(30-15-21)31-22-12-19-6-4-5-7-20(19)13-22;1-14(2,3)20-12(19)9-18-8-11(15)13(17-18)10-4-6-16-7-5-10;1-8(14)13-7-4-10(12-13)9-2-5-11-6-3-9;1-12(2)8-5-10(13)9-3-6-11-7-4-9;9-7-5-11-12-8(7)6-1-3-10-4-2-6;1-4-9-5-2-7(1)8-3-6-10-11-8;1-6(9)7-2-4-8-5-3-7/h1-6,8-9,13-15,22H,7,10-12,16-17H2,(H,30,31,32)(H,33,34,36);4-11,14-16,22H,12-13,17H2,1-3H3,(H,29,30,31);4-8H,9H2,1-3H3;2-7H,1H3;3-8H,1-2H3;1-5H,(H,11,12);1-6H,(H,10,11);2-5H,1H3/b;;;;8-5+
• InChIKey: INSDPMFMQQENGZ-QEIDFPDBSA-N
• XLogP: 17.68
• TPSA: 476.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2273.14
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone?

The IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone (CID 158752990) is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone.

What is the SMILES notation for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone?

The canonical SMILES for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone is CC(=O)c1ccncc1.CC(=O)n1ccc(-c2ccncc2)n1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(-c2ccncc2)n1.CC(C)(C)OC(=O)Cn1cc(I)c(-c2ccncc2)n1.CN(C)/C=C/C(=O)c1ccncc1.Ic1cn[nH]c1-c1ccncc1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(-c2ccncc2)n1)N1CCc2n[nH]nc2C1.c1cc(-c2ccn[nH]2)ccn1.

What is the InChIKey of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone?

The InChIKey is INSDPMFMQQENGZ-QEIDFPDBSA-N. The full InChI is InChI=1S/C28H26N10O.C27H28N6O2.C14H16IN3O2.C10H9N3O.C10H12N2O.C8H6IN3.C8H7N3.C7H7NO/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;1-27(2,3)35-24(34)17-33-16-23(25(32-33)18-8-10-28-11-9-18)21-14-29-26(30-15-21)31-22-12-19-6-4-5-7-20(19)13-22;1-14(2,3)20-12(19)9-18-8-11(15)13(17-18)10-4-6-16-7-5-10;1-8(14)13-7-4-10(12-13)9-2-5-11-6-3-9;1-12(2)8-5-10(13)9-3-6-11-7-4-9;9-7-5-11-12-8(7)6-1-3-10-4-2-6;1-4-9-5-2-7(1)8-3-6-10-11-8;1-6(9)7-2-4-8-5-3-7/h1-6,8-9,13-15,22H,7,10-12,16-17H2,(H,30,31,32)(H,33,34,36);4-11,14-16,22H,12-13,17H2,1-3H3,(H,29,30,31);4-8H,9H2,1-3H3;2-7H,1H3;3-8H,1-2H3;1-5H,(H,11,12);1-6H,(H,10,11);2-5H,1H3/b;;;;8-5+;;;.

What are the key properties of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone?

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone has a molecular weight of 2273.14 g/mol, XLogP of 17.68, 22 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]acetate;tert-butyl 2-(4-iodo-3-pyridin-4-ylpyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-pyridin-4-ylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one;4-(4-iodo-1H-pyrazol-5-yl)pyridine;4-(1H-pyrazol-5-yl)pyridine;1-pyridin-4-ylethanone;1-(3-pyridin-4-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 158752990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).