N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

C23H21FN6O2S — CID 118139288

IUPACN-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cc5c(s4)CCOC5)c(F)c3)n2)cn1
InChIInChI=1S/C23H21FN6O2S/c1-30-12-17(11-27-30)28-23-25-6-4-19(29-23)14-2-3-15(18(24)8-14)10-26-22(31)21-9-16-13-32-7-5-20(16)33-21/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyXDIPHTGUVDSCJG-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.82
Rot. Bonds6

About N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (PubChem CID 118139288) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
PubChem CID118139288
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC NameN-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cc5c(s4)CCOC5)c(F)c3)n2)cn1
InChIInChI=1S/C23H21FN6O2S/c1-30-12-17(11-27-30)28-23-25-6-4-19(29-23)14-2-3-15(18(24)8-14)10-26-22(31)21-9-16-13-32-7-5-20(16)33-21/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyXDIPHTGUVDSCJG-UHFFFAOYSA-N
XLogP3.82
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (CID 118139288) is N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cc5c(s4)CCOC5)c(F)c3)n2)cn1.
What is the InChIKey of N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The InChIKey is XDIPHTGUVDSCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-30-12-17(11-27-30)28-23-25-6-4-19(29-23)14-2-3-15(18(24)8-14)10-26-22(31)21-9-16-13-32-7-5-20(16)33-21/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,26,31)(H,25,28,29).
What are the key properties of N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is sourced from PubChem (CID 118139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).