4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

C20H23F3N6O3S2 — CID 88966213

IUPAC4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(NC4CN(C)C4)ncnc32)c1F
InChIInChI=1S/C20H23F3N6O3S2/c1-3-4-34(31,32)28-13-5-12(21)14(22)17(15(13)23)27-20(30)11-8-33-18-16(11)24-9-25-19(18)26-10-6-29(2)7-10/h5,9-11,28H,3-4,6-8H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyNZZSGKOVHYUGOV-UHFFFAOYSA-N
MW516.57 g/mol
LogP2.60
Rot. Bonds8

About 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 88966213) has the molecular formula C20H23F3N6O3S2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID88966213
Molecular FormulaC20H23F3N6O3S2
Molecular Weight516.57 g/mol
Exact Mass516.12
IUPAC Name4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(NC4CN(C)C4)ncnc32)c1F
InChIInChI=1S/C20H23F3N6O3S2/c1-3-4-34(31,32)28-13-5-12(21)14(22)17(15(13)23)27-20(30)11-8-33-18-16(11)24-9-25-19(18)26-10-6-29(2)7-10/h5,9-11,28H,3-4,6-8H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyNZZSGKOVHYUGOV-UHFFFAOYSA-N
XLogP2.60
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (CID 88966213) is 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(NC4CN(C)C4)ncnc32)c1F.
What is the InChIKey of 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is NZZSGKOVHYUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S2/c1-3-4-34(31,32)28-13-5-12(21)14(22)17(15(13)23)27-20(30)11-8-33-18-16(11)24-9-25-19(18)26-10-6-29(2)7-10/h5,9-11,28H,3-4,6-8H2,1-2H3,(H,27,30)(H,24,25,26).
What are the key properties of 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylazetidin-3-yl)amino]-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 88966213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).