1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

C52H52Cl2N14O6 — CID 159390309

About 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (PubChem CID 159390309) has the molecular formula C52H52Cl2N14O6 and a molecular weight of 1039.99 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 159390309
• Molecular Formula: C52H52Cl2N14O6
• Molecular Weight: 1039.99 g/mol
• Exact Mass: 1038.36
• IUPAC Name: 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.Cl.Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
• InChI: InChI=1S/C26H25N7O3.C23H23N7O2.C3H3ClO.ClH/c1-2-23(34)29-18-7-9-20(10-8-18)31-26(35)30-19-5-3-17(4-6-19)22-15-21-24(32-22)27-16-28-25(21)33-11-13-36-14-12-33;24-16-3-7-18(8-4-16)28-23(31)27-17-5-1-15(2-6-17)20-13-19-21(29-20)25-14-26-22(19)30-9-11-32-12-10-30;1-2-3(4)5;/h2-10,15-16H,1,11-14H2,(H,29,34)(H,27,28,32)(H2,30,31,35);1-8,13-14H,9-12,24H2,(H,25,26,29)(H2,27,28,31);2H,1H2;1H
• InChIKey: OKFNAFNXQLXFPT-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 262.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.99
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (CID 159390309) is 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.Cl.Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.

What is the InChIKey of 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The InChIKey is OKFNAFNXQLXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3.C23H23N7O2.C3H3ClO.ClH/c1-2-23(34)29-18-7-9-20(10-8-18)31-26(35)30-19-5-3-17(4-6-19)22-15-21-24(32-22)27-16-28-25(21)33-11-13-36-14-12-33;24-16-3-7-18(8-4-16)28-23(31)27-17-5-1-15(2-6-17)20-13-19-21(29-20)25-14-26-22(19)30-9-11-32-12-10-30;1-2-3(4)5;/h2-10,15-16H,1,11-14H2,(H,29,34)(H,27,28,32)(H2,30,31,35);1-8,13-14H,9-12,24H2,(H,25,26,29)(H2,27,28,31);2H,1H2;1H.

What are the key properties of 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1039.99 g/mol, XLogP of 9.28, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 159390309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).