4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C28H34F3N5O2S — CID 58412647

IUPAC4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C28H34F3N5O2S/c1-19-17-32-26(34-21-11-12-24(23(16-21)28(29,30)31)36-13-6-5-7-14-36)35-25(19)33-20-9-8-10-22(15-20)39(37,38)18-27(2,3)4/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,32,33,34,35)
InChIKeyNUSJWMISPYPNJO-UHFFFAOYSA-N
MW561.67 g/mol
LogP7.10
Rot. Bonds7

About 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58412647) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58412647
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C28H34F3N5O2S/c1-19-17-32-26(34-21-11-12-24(23(16-21)28(29,30)31)36-13-6-5-7-14-36)35-25(19)33-20-9-8-10-22(15-20)39(37,38)18-27(2,3)4/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,32,33,34,35)
InChIKeyNUSJWMISPYPNJO-UHFFFAOYSA-N
XLogP7.10
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

PF-573228
CID 11612883
Urea isostere 1
CID 5329816
Urea deriv. 19
CID 5329825
TG101209
CID 16722832
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 58412647) is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.
What is the InChIKey of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is NUSJWMISPYPNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-19-17-32-26(34-21-11-12-24(23(16-21)28(29,30)31)36-13-6-5-7-14-36)35-25(19)33-20-9-8-10-22(15-20)39(37,38)18-27(2,3)4/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 561.67 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).