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

C29H36N6O2S2 — CID 149441219

IUPACN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H36N6O2S2/c1-29(2,3)39(36,37)33-22-8-6-7-20(17-22)25-19-38-26-18-30-28(32-27(25)26)31-21-9-11-24(12-10-21)35-15-13-23(14-16-35)34(4)5/h6-12,17-19,23,33H,13-16H2,1-5H3,(H,30,31,32)
InChIKeyYVUDVSAPXKJGSI-UHFFFAOYSA-N
MW564.78 g/mol
LogP6.17
Rot. Bonds7

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

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 149441219) has the molecular formula C29H36N6O2S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID149441219
Molecular FormulaC29H36N6O2S2
Molecular Weight564.78 g/mol
Exact Mass564.23
IUPAC NameN-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H36N6O2S2/c1-29(2,3)39(36,37)33-22-8-6-7-20(17-22)25-19-38-26-18-30-28(32-27(25)26)31-21-9-11-24(12-10-21)35-15-13-23(14-16-35)34(4)5/h6-12,17-19,23,33H,13-16H2,1-5H3,(H,30,31,32)
InChIKeyYVUDVSAPXKJGSI-UHFFFAOYSA-N
XLogP6.17
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.17
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]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 149441219) is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN(C)C1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is YVUDVSAPXKJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S2/c1-29(2,3)39(36,37)33-22-8-6-7-20(17-22)25-19-38-26-18-30-28(32-27(25)26)31-21-9-11-24(12-10-21)35-15-13-23(14-16-35)34(4)5/h6-12,17-19,23,33H,13-16H2,1-5H3,(H,30,31,32).
What are the key properties of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 564.78 g/mol, XLogP of 6.17, 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]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 149441219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).