N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

C20H28N6O4S2 — CID 54587019

IUPACN-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIInChI=1S/C20H28N6O4S2/c1-31(27,28)25-12-7-17(8-13-25)23-20-22-9-6-19(24-20)16-2-4-18(5-3-16)32(29,30)26-14-10-21-11-15-26/h2-6,9,17,21H,7-8,10-15H2,1H3,(H,22,23,24)
InChIKeyYHQWZSONZSFYDP-UHFFFAOYSA-N
MW480.62 g/mol
LogP0.57
Rot. Bonds6

About N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 54587019) has the molecular formula C20H28N6O4S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID54587019
Molecular FormulaC20H28N6O4S2
Molecular Weight480.62 g/mol
Exact Mass480.16
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIInChI=1S/C20H28N6O4S2/c1-31(27,28)25-12-7-17(8-13-25)23-20-22-9-6-19(24-20)16-2-4-18(5-3-16)32(29,30)26-14-10-21-11-15-26/h2-6,9,17,21H,7-8,10-15H2,1H3,(H,22,23,24)
InChIKeyYHQWZSONZSFYDP-UHFFFAOYSA-N
XLogP0.57
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 54587019) is N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is YHQWZSONZSFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S2/c1-31(27,28)25-12-7-17(8-13-25)23-20-22-9-6-19(24-20)16-2-4-18(5-3-16)32(29,30)26-14-10-21-11-15-26/h2-6,9,17,21H,7-8,10-15H2,1H3,(H,22,23,24).
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 480.62 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-4-yl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 54587019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).