(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine

C53H72FIN18O10 — CID 165104253

About (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine

(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine (PubChem CID 165104253) has the molecular formula C53H72FIN18O10 and a molecular weight of 1267.18 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine.

Molecular Properties

• Compound Name: (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine
• PubChem CID: 165104253
• Molecular Formula: C53H72FIN18O10
• Molecular Weight: 1267.18 g/mol
• Exact Mass: 1266.47
• IUPAC Name: (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine
• SMILES: COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnn(C5CCOCC5)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.IC1CCOCC1.Nc1cnn(C2CCOCC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCOCC2)c1
• InChI: InChI=1S/C29H36FN9O3.C8H11N3O3.C8H13N3O.C5H9IO.C3H3N3O2/c1-37-8-10-38(11-9-37)25(18-41-2)28(40)35-24-5-3-4-21-22(15-31-27(21)24)26-23(30)16-32-29(36-26)34-19-14-33-39(17-19)20-6-12-42-13-7-20;12-11(13)8-5-9-10(6-8)7-1-3-14-4-2-7;9-7-5-10-11(6-7)8-1-3-12-4-2-8;6-5-1-3-7-4-2-5;7-6(8)3-1-4-5-2-3/h3-5,14-17,20,25,31H,6-13,18H2,1-2H3,(H,35,40)(H,32,34,36);5-7H,1-4H2;5-6,8H,1-4,9H2;5H,1-4H2;1-2H,(H,4,5)/t25-;;;;/m1..../s1
• InChIKey: YWDJOTJRURUUSV-WKQODEDXSA-N
• XLogP: 7.13
• TPSA: 329.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.18
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine?

The IUPAC name of (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine (CID 165104253) is (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine.

What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine?

The canonical SMILES for (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnn(C5CCOCC5)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.IC1CCOCC1.Nc1cnn(C2CCOCC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCOCC2)c1.

What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine?

The InChIKey is YWDJOTJRURUUSV-WKQODEDXSA-N. The full InChI is InChI=1S/C29H36FN9O3.C8H11N3O3.C8H13N3O.C5H9IO.C3H3N3O2/c1-37-8-10-38(11-9-37)25(18-41-2)28(40)35-24-5-3-4-21-22(15-31-27(21)24)26-23(30)16-32-29(36-26)34-19-14-33-39(17-19)20-6-12-42-13-7-20;12-11(13)8-5-9-10(6-8)7-1-3-14-4-2-7;9-7-5-10-11(6-7)8-1-3-12-4-2-8;6-5-1-3-7-4-2-5;7-6(8)3-1-4-5-2-3/h3-5,14-17,20,25,31H,6-13,18H2,1-2H3,(H,35,40)(H,32,34,36);5-7H,1-4H2;5-6,8H,1-4,9H2;5H,1-4H2;1-2H,(H,4,5)/t25-;;;;/m1..../s1.

What are the key properties of (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine?

(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine has a molecular weight of 1267.18 g/mol, XLogP of 7.13, 13 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine is sourced from PubChem (CID 165104253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).