N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C22H24N6O3S2 — CID 52931724

IUPACN-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCN(C)CCOc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1
InChIInChI=1S/C22H24N6O3S2/c1-28(2)9-10-31-20-8-7-17(12-23-20)25-22-24-13-19-21(26-22)18(14-32-19)15-5-4-6-16(11-15)27-33(3,29)30/h4-8,11-14,27H,9-10H2,1-3H3,(H,24,25,26)
InChIKeyZXICMDMAQNXACL-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.81
Rot. Bonds9

About N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 52931724) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID52931724
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC NameN-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCN(C)CCOc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1
InChIInChI=1S/C22H24N6O3S2/c1-28(2)9-10-31-20-8-7-17(12-23-20)25-22-24-13-19-21(26-22)18(14-32-19)15-5-4-6-16(11-15)27-33(3,29)30/h4-8,11-14,27H,9-10H2,1-3H3,(H,24,25,26)
InChIKeyZXICMDMAQNXACL-UHFFFAOYSA-N
XLogP3.81
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 52931724) is N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CN(C)CCOc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1.
What is the InChIKey of N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is ZXICMDMAQNXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-28(2)9-10-31-20-8-7-17(12-23-20)25-22-24-13-19-21(26-22)18(14-32-19)15-5-4-6-16(11-15)27-33(3,29)30/h4-8,11-14,27H,9-10H2,1-3H3,(H,24,25,26).
What are the key properties of N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 484.61 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 52931724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).