N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide

About N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 171431507) has the molecular formula C31H34FN7O4S and a molecular weight of 619.72 g/mol. Its IUPAC name is N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID	171431507
Molecular Formula	C31H34FN7O4S
Molecular Weight	619.72 g/mol
Exact Mass	619.24
IUPAC Name	N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
SMILES	C=CC(=O)N[C@@H]1CCN(c2cccc(C(C)S(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)c(F)c3)c2)C1
InChI	InChI=1S/C31H34FN7O4S/c1-3-29(40)35-23-9-10-39(18-23)24-6-4-5-21(15-24)20(2)44(41,42)37-22-7-8-25(27(32)16-22)28-17-26-30(36-28)33-19-34-31(26)38-11-13-43-14-12-38/h3-8,15-17,19-20,23,37H,1,9-14,18H2,2H3,(H,35,40)(H,33,34,36)/t20?,23-/m1/s1
InChIKey	JPMYOSAMKVXJOF-GWQXNCQPSA-N
XLogP	3.98
TPSA	132.55 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide (CID 171431507) is N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(c2cccc(C(C)S(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)c(F)c3)c2)C1.

What is the InChIKey of N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is JPMYOSAMKVXJOF-GWQXNCQPSA-N. The full InChI is InChI=1S/C31H34FN7O4S/c1-3-29(40)35-23-9-10-39(18-23)24-6-4-5-21(15-24)20(2)44(41,42)37-22-7-8-25(27(32)16-22)28-17-26-30(36-28)33-19-34-31(26)38-11-13-43-14-12-38/h3-8,15-17,19-20,23,37H,1,9-14,18H2,2H3,(H,35,40)(H,33,34,36)/t20?,23-/m1/s1.

What are the key properties of N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 619.72 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-[1-[[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoyl]ethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 171431507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).