N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

C20H19F2N5O2S — CID 73356420

IUPACN-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1
InChIInChI=1S/C20H19F2N5O2S/c21-15-11-16(22)13-17(12-15)25-20-24-6-5-19(26-20)14-1-3-18(4-2-14)30(28,29)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,25,26)
InChIKeyHBYPREBTROOPQE-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.76
Rot. Bonds5

About N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 73356420) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID73356420
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1
InChIInChI=1S/C20H19F2N5O2S/c21-15-11-16(22)13-17(12-15)25-20-24-6-5-19(26-20)14-1-3-18(4-2-14)30(28,29)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,25,26)
InChIKeyHBYPREBTROOPQE-UHFFFAOYSA-N
XLogP2.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 73356420) is N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is O=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is HBYPREBTROOPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c21-15-11-16(22)13-17(12-15)25-20-24-6-5-19(26-20)14-1-3-18(4-2-14)30(28,29)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,25,26).
What are the key properties of N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 431.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 73356420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).