N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine

C20H20F2N4O3S2 — CID 59468363

IUPACN-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3cccc(OC(F)F)c3)n2)s1)N1CCCCC1
InChIInChI=1S/C20H20F2N4O3S2/c21-19(22)29-15-6-4-5-14(13-15)24-20-23-10-9-16(25-20)17-7-8-18(30-17)31(27,28)26-11-2-1-3-12-26/h4-10,13,19H,1-3,11-12H2,(H,23,24,25)
InChIKeyIDMZKHLCTIZTLZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.72
Rot. Bonds7

About N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine

N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine (PubChem CID 59468363) has the molecular formula C20H20F2N4O3S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine
PubChem CID59468363
Molecular FormulaC20H20F2N4O3S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC NameN-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3cccc(OC(F)F)c3)n2)s1)N1CCCCC1
InChIInChI=1S/C20H20F2N4O3S2/c21-19(22)29-15-6-4-5-14(13-15)24-20-23-10-9-16(25-20)17-7-8-18(30-17)31(27,28)26-11-2-1-3-12-26/h4-10,13,19H,1-3,11-12H2,(H,23,24,25)
InChIKeyIDMZKHLCTIZTLZ-UHFFFAOYSA-N
XLogP4.72
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine (CID 59468363) is N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine is O=S(=O)(c1ccc(-c2ccnc(Nc3cccc(OC(F)F)c3)n2)s1)N1CCCCC1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine?
The InChIKey is IDMZKHLCTIZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S2/c21-19(22)29-15-6-4-5-14(13-15)24-20-23-10-9-16(25-20)17-7-8-18(30-17)31(27,28)26-11-2-1-3-12-26/h4-10,13,19H,1-3,11-12H2,(H,23,24,25).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine?
N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine has a molecular weight of 466.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 59468363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).