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

C29H36F3N5O2S — CID 58412614

IUPAC4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C29H36F3N5O2S/c1-20-17-33-27(36-26(20)34-22-9-8-10-24(15-22)40(38,39)19-28(2,3)4)35-23-12-11-21(25(16-23)29(30,31)32)18-37-13-6-5-7-14-37/h8-12,15-17H,5-7,13-14,18-19H2,1-4H3,(H2,33,34,35,36)
InChIKeyOQZKZAHDFVIOTG-UHFFFAOYSA-N
MW575.70 g/mol
LogP7.10
Rot. Bonds8

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

4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58412614) has the molecular formula C29H36F3N5O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58412614
Molecular FormulaC29H36F3N5O2S
Molecular Weight575.70 g/mol
Exact Mass575.25
IUPAC Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C29H36F3N5O2S/c1-20-17-33-27(36-26(20)34-22-9-8-10-24(15-22)40(38,39)19-28(2,3)4)35-23-12-11-21(25(16-23)29(30,31)32)18-37-13-6-5-7-14-37/h8-12,15-17H,5-7,13-14,18-19H2,1-4H3,(H2,33,34,35,36)
InChIKeyOQZKZAHDFVIOTG-UHFFFAOYSA-N
XLogP7.10
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
US10450297, Example 69
CID 57584478
US10450297, Example 63
CID 57584637
US10450297, Example 67
CID 57584674
US10450297, Example 365
CID 57584729

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-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-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 58412614) is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-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-ylmethyl)-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-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(CN3CCCCC3)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-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OQZKZAHDFVIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2S/c1-20-17-33-27(36-26(20)34-22-9-8-10-24(15-22)40(38,39)19-28(2,3)4)35-23-12-11-21(25(16-23)29(30,31)32)18-37-13-6-5-7-14-37/h8-12,15-17H,5-7,13-14,18-19H2,1-4H3,(H2,33,34,35,36).
What are the key properties of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 575.70 g/mol, XLogP of 7.10, 8 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-ylmethyl)-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).