N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C29H36FN7O2S — CID 134578814

IUPACN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7O2S/c1-29(2,3)40(38,39)34-22-7-6-8-24(17-22)37-16-11-20-19-31-28(33-27(20)37)32-21-9-10-26(25(30)18-21)36-14-12-23(13-15-36)35(4)5/h6-11,16-19,23,34H,12-15H2,1-5H3,(H,31,32,33)
InChIKeyBEBXQYRTYPQSBK-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.37
Rot. Bonds7

About N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 134578814) has the molecular formula C29H36FN7O2S and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID134578814
Molecular FormulaC29H36FN7O2S
Molecular Weight565.72 g/mol
Exact Mass565.26
IUPAC NameN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7O2S/c1-29(2,3)40(38,39)34-22-7-6-8-24(17-22)37-16-11-20-19-31-28(33-27(20)37)32-21-9-10-26(25(30)18-21)36-14-12-23(13-15-36)35(4)5/h6-11,16-19,23,34H,12-15H2,1-5H3,(H,31,32,33)
InChIKeyBEBXQYRTYPQSBK-UHFFFAOYSA-N
XLogP5.37
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 134578814) is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN(C)C1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1.
What is the InChIKey of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is BEBXQYRTYPQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O2S/c1-29(2,3)40(38,39)34-22-7-6-8-24(17-22)37-16-11-20-19-31-28(33-27(20)37)32-21-9-10-26(25(30)18-21)36-14-12-23(13-15-36)35(4)5/h6-11,16-19,23,34H,12-15H2,1-5H3,(H,31,32,33).
What are the key properties of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 565.72 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 134578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).