methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride

C47H49ClN12O10S2 — CID 165096977

About methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride

methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride (PubChem CID 165096977) has the molecular formula C47H49ClN12O10S2 and a molecular weight of 1041.57 g/mol. Its IUPAC name is methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride.

Molecular Properties

• Compound Name: methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride
• PubChem CID: 165096977
• Molecular Formula: C47H49ClN12O10S2
• Molecular Weight: 1041.57 g/mol
• Exact Mass: 1040.28
• IUPAC Name: methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride
• SMILES: C.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
• InChI: InChI=1S/C23H22N6O5S.C16H17N5O.C7H6ClNO4S.CH4/c30-29(31)19-7-1-16(2-8-19)14-35(32,33)27-18-5-3-17(4-6-18)21-13-20-22(26-21)24-15-25-23(20)28-9-11-34-12-10-28;17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;8-14(12,13)5-6-1-3-7(4-2-6)9(10)11;/h1-8,13,15,27H,9-12,14H2,(H,24,25,26);1-4,9-10H,5-8,17H2,(H,18,19,20);1-4H,5H2;1H4
• InChIKey: XRFVHPLRFHERKK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 300.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.57
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride?

The IUPAC name of methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride (CID 165096977) is methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride.

What is the SMILES notation for methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride?

The canonical SMILES for methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride is C.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.

What is the InChIKey of methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride?

The InChIKey is XRFVHPLRFHERKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S.C16H17N5O.C7H6ClNO4S.CH4/c30-29(31)19-7-1-16(2-8-19)14-35(32,33)27-18-5-3-17(4-6-18)21-13-20-22(26-21)24-15-25-23(20)28-9-11-34-12-10-28;17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;8-14(12,13)5-6-1-3-7(4-2-6)9(10)11;/h1-8,13,15,27H,9-12,14H2,(H,24,25,26);1-4,9-10H,5-8,17H2,(H,18,19,20);1-4H,5H2;1H4.

What are the key properties of methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride?

methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride has a molecular weight of 1041.57 g/mol, XLogP of 7.65, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-nitrophenyl)methanesulfonamide;(4-nitrophenyl)methanesulfonyl chloride is sourced from PubChem (CID 165096977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).