(2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea

C76H95ClN24O14 — CID 158035784

About (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea

(2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 158035784) has the molecular formula C76H95ClN24O14 and a molecular weight of 1604.20 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
• PubChem CID: 158035784
• Molecular Formula: C76H95ClN24O14
• Molecular Weight: 1604.20 g/mol
• Exact Mass: 1602.71
• IUPAC Name: (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
• SMILES: CC(=O)OCC(=O)Cl.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)CO)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)COC(C)=O)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cc1
• InChI: InChI=1S/C26H32N8O5.C24H30N8O4.C22H28N8O2.C4H5ClO3/c1-17(35)39-16-22(36)32-9-7-20(8-10-32)34-24-21(15-28-34)23(30-25(31-24)33-11-13-38-14-12-33)18-3-5-19(6-4-18)29-26(37)27-2;1-25-24(35)27-17-4-2-16(3-5-17)21-19-14-26-32(18-6-8-30(9-7-18)20(34)15-33)22(19)29-23(28-21)31-10-12-36-13-11-31;1-23-22(31)26-16-4-2-15(3-5-16)19-18-14-25-30(17-6-8-24-9-7-17)20(18)28-21(27-19)29-10-12-32-13-11-29;1-3(6)8-2-4(5)7/h3-6,15,20H,7-14,16H2,1-2H3,(H2,27,29,37);2-5,14,18,33H,6-13,15H2,1H3,(H2,25,27,35);2-5,14,17,24H,6-13H2,1H3,(H2,23,26,31);2H2,1H3
• InChIKey: FHSOYEQLFIYSQX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 434.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1604.20
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?

The IUPAC name of (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea (CID 158035784) is (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea.

What is the SMILES notation for (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?

The canonical SMILES for (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea is CC(=O)OCC(=O)Cl.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)CO)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)COC(C)=O)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cc1.

What is the InChIKey of (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?

The InChIKey is FHSOYEQLFIYSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O5.C24H30N8O4.C22H28N8O2.C4H5ClO3/c1-17(35)39-16-22(36)32-9-7-20(8-10-32)34-24-21(15-28-34)23(30-25(31-24)33-11-13-38-14-12-33)18-3-5-19(6-4-18)29-26(37)27-2;1-25-24(35)27-17-4-2-16(3-5-17)21-19-14-26-32(18-6-8-30(9-7-18)20(34)15-33)22(19)29-23(28-21)31-10-12-36-13-11-31;1-23-22(31)26-16-4-2-15(3-5-16)19-18-14-25-30(17-6-8-24-9-7-17)20(18)28-21(27-19)29-10-12-32-13-11-29;1-3(6)8-2-4(5)7/h3-6,15,20H,7-14,16H2,1-2H3,(H2,27,29,37);2-5,14,18,33H,6-13,15H2,1H3,(H2,25,27,35);2-5,14,17,24H,6-13H2,1H3,(H2,23,26,31);2H2,1H3.

What are the key properties of (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea?

(2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 1604.20 g/mol, XLogP of 5.37, 17 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-2-oxoethyl) acetate;1-[4-[1-[1-(2-hydroxyacetyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;[2-[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 158035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).