N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine

C19H18F2N6O3S — CID 166061351

IUPACN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3=CCS(=O)(=O)CC3)n2)cn1
InChIInChI=1S/C19H18F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(20)21/h2-3,5,8-11,19H,4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyDYMHDRUFXPXUMB-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.82
Rot. Bonds6

About N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine

N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 166061351) has the molecular formula C19H18F2N6O3S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID166061351
Molecular FormulaC19H18F2N6O3S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC NameN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3=CCS(=O)(=O)CC3)n2)cn1
InChIInChI=1S/C19H18F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(20)21/h2-3,5,8-11,19H,4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyDYMHDRUFXPXUMB-UHFFFAOYSA-N
XLogP2.82
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 166061351) is N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine is Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3=CCS(=O)(=O)CC3)n2)cn1.
What is the InChIKey of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is DYMHDRUFXPXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(20)21/h2-3,5,8-11,19H,4,6-7H2,1H3,(H,22,24,25,26).
What are the key properties of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 448.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 166061351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).