1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C100H99F4IN26O10 — CID 160676546

About 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 160676546) has the molecular formula C100H99F4IN26O10 and a molecular weight of 2027.96 g/mol. Its IUPAC name is 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 160676546
• Molecular Formula: C100H99F4IN26O10
• Molecular Weight: 2027.96 g/mol
• Exact Mass: 2026.70
• IUPAC Name: 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: C#CC(CC)(OCOC)c1ccncc1F.CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)c1ccncc1F.CCC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F.CCC(OCOC)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C25H25FN8O2.C24H22FN5O3.C23H21FN8O.C16H17IN4O2.C12H14FNO2/c1-4-25(36-14-35-3,19-5-6-28-12-20(19)26)22-8-21(32-24(27)33-22)18-11-30-23-17(18)7-15(9-29-23)16-10-31-34(2)13-16;1-4-24(33-15-32-3,20-6-8-26-13-21(20)25)7-5-22(31)19-12-28-23-18(19)9-16(10-27-23)17-11-29-30(2)14-17;1-3-23(33,17-4-5-26-11-18(17)24)20-7-19(30-22(25)31-20)16-10-28-21-15(16)6-13(8-27-21)14-9-29-32(2)12-14;1-16(2,3)23-15(22)21-9-13(17)12-5-10(6-18-14(12)21)11-7-19-20(4)8-11;1-4-12(5-2,16-9-15-3)10-6-7-14-8-11(10)13/h5-13H,4,14H2,1-3H3,(H,29,30)(H2,27,32,33);6,8-14H,4,15H2,1-3H3,(H,27,28);4-12,33H,3H2,1-2H3,(H,27,28)(H2,25,30,31);5-9H,1-4H3;1,6-8H,5,9H2,2-3H3
• InChIKey: RNPGUCJIDHKPBM-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 449.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2027.96
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 160676546) is 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is C#CC(CC)(OCOC)c1ccncc1F.CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)c1ccncc1F.CCC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F.CCC(OCOC)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F.Cn1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.

What is the InChIKey of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is RNPGUCJIDHKPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2.C24H22FN5O3.C23H21FN8O.C16H17IN4O2.C12H14FNO2/c1-4-25(36-14-35-3,19-5-6-28-12-20(19)26)22-8-21(32-24(27)33-22)18-11-30-23-17(18)7-15(9-29-23)16-10-31-34(2)13-16;1-4-24(33-15-32-3,20-6-8-26-13-21(20)25)7-5-22(31)19-12-28-23-18(19)9-16(10-27-23)17-11-29-30(2)14-17;1-3-23(33,17-4-5-26-11-18(17)24)20-7-19(30-22(25)31-20)16-10-28-21-15(16)6-13(8-27-21)14-9-29-32(2)12-14;1-16(2,3)23-15(22)21-9-13(17)12-5-10(6-18-14(12)21)11-7-19-20(4)8-11;1-4-12(5-2,16-9-15-3)10-6-7-14-8-11(10)13/h5-13H,4,14H2,1-3H3,(H,29,30)(H2,27,32,33);6,8-14H,4,15H2,1-3H3,(H,27,28);4-12,33H,3H2,1-2H3,(H,27,28)(H2,25,30,31);5-9H,1-4H3;1,6-8H,5,9H2,2-3H3.

What are the key properties of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 2027.96 g/mol, XLogP of 16.51, 26 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 160676546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).