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

C27H33F3N6O2S — CID 58412585

IUPAC4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H33F3N6O2S/c1-18-16-32-25(34-20-8-9-23(22(15-20)27(28,29)30)36-12-10-31-11-13-36)35-24(18)33-19-6-5-7-21(14-19)39(37,38)17-26(2,3)4/h5-9,14-16,31H,10-13,17H2,1-4H3,(H2,32,33,34,35)
InChIKeyGCDSAUMGRRMIKT-UHFFFAOYSA-N
MW562.66 g/mol
LogP5.52
Rot. Bonds7

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

4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58412585) has the molecular formula C27H33F3N6O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58412585
Molecular FormulaC27H33F3N6O2S
Molecular Weight562.66 g/mol
Exact Mass562.23
IUPAC Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H33F3N6O2S/c1-18-16-32-25(34-20-8-9-23(22(15-20)27(28,29)30)36-12-10-31-11-13-36)35-24(18)33-19-6-5-7-21(14-19)39(37,38)17-26(2,3)4/h5-9,14-16,31H,10-13,17H2,1-4H3,(H2,32,33,34,35)
InChIKeyGCDSAUMGRRMIKT-UHFFFAOYSA-N
XLogP5.52
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837
Urea deriv. 17
CID 5329823
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-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-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 58412585) is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-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-piperazin-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-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCNCC3)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-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GCDSAUMGRRMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2S/c1-18-16-32-25(34-20-8-9-23(22(15-20)27(28,29)30)36-12-10-31-11-13-36)35-24(18)33-19-6-5-7-21(14-19)39(37,38)17-26(2,3)4/h5-9,14-16,31H,10-13,17H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 562.66 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).