2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine

C22H24F3N7O2S — CID 44527199

IUPAC2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)cc1
InChIInChI=1S/C22H24F3N7O2S/c1-35(33,34)14-15-2-4-16(5-3-15)29-20-26-11-7-19(31-20)28-17-8-12-32(13-9-17)21-27-10-6-18(30-21)22(23,24)25/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,26,28,29,31)
InChIKeyCTSWFNNCNJDHCP-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.65
Rot. Bonds7

About 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 44527199) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID44527199
Molecular FormulaC22H24F3N7O2S
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Name2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)cc1
InChIInChI=1S/C22H24F3N7O2S/c1-35(33,34)14-15-2-4-16(5-3-15)29-20-26-11-7-19(31-20)28-17-8-12-32(13-9-17)21-27-10-6-18(30-21)22(23,24)25/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,26,28,29,31)
InChIKeyCTSWFNNCNJDHCP-UHFFFAOYSA-N
XLogP3.65
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Jnj-38893777
CID 16742146
Urea isostere 1
CID 5329816
US10450297, Example 50
CID 57584772
(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
Urea deriv. 30
CID 5329836
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 35
CID 5329841

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 44527199) is 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine is CS(=O)(=O)Cc1ccc(Nc2nccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)cc1.
What is the InChIKey of 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is CTSWFNNCNJDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2S/c1-35(33,34)14-15-2-4-16(5-3-15)29-20-26-11-7-19(31-20)28-17-8-12-32(13-9-17)21-27-10-6-18(30-21)22(23,24)25/h2-7,10-11,17H,8-9,12-14H2,1H3,(H2,26,28,29,31).
What are the key properties of 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine?
2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 507.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44527199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).