5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde

C48H59F3N10O9S2 — CID 160814904

IUPAC5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1.COc1nc(C(C)C)c(Cc2cnc(N)nc2N)cc1S(C)(=O)=O.O=CC(F)(F)F
InChIInChI=1S/C31H37N5O5S.C15H21N5O3S.C2HF3O/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21;1-8(2)12-9(5-10-7-18-15(17)20-13(10)16)6-11(24(4,21)22)14(19-12)23-3;3-2(4,5)1-6/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36);6-8H,5H2,1-4H3,(H4,16,17,18,20);1H
InChIKeySETTUSAEPCFSQL-UHFFFAOYSA-N
MW1041.19 g/mol
LogP7.15
Rot. Bonds18

About 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde

5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde (PubChem CID 160814904) has the molecular formula C48H59F3N10O9S2 and a molecular weight of 1041.19 g/mol. Its IUPAC name is 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde
PubChem CID160814904
Molecular FormulaC48H59F3N10O9S2
Molecular Weight1041.19 g/mol
Exact Mass1040.39
IUPAC Name5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1.COc1nc(C(C)C)c(Cc2cnc(N)nc2N)cc1S(C)(=O)=O.O=CC(F)(F)F
InChIInChI=1S/C31H37N5O5S.C15H21N5O3S.C2HF3O/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21;1-8(2)12-9(5-10-7-18-15(17)20-13(10)16)6-11(24(4,21)22)14(19-12)23-3;3-2(4,5)1-6/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36);6-8H,5H2,1-4H3,(H4,16,17,18,20);1H
InChIKeySETTUSAEPCFSQL-UHFFFAOYSA-N
XLogP7.15
TPSA275.71 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.19
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117073443
6-(4-methoxy-3-methylsulfonylphenyl)-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275341
6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-2-N-(pyridin-3-ylmethyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275472
4-[1-(2,2-Difluoroethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;2,2-difluoroethyl trifluoromethanesulfonate;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
CID 157069369
N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 159549403
6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[6-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 173657096
5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine
CID 130474317
Sodium;methanesulfinate;5-[(6-methoxy-5-methyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
CID 158533264
Azane;5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-6-propan-2-ylpyridine-3-sulfonamide;5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride;methane;5-[(6-methoxy-5-methyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;oxolane
CID 159769166
6-(4-fluoro-2-methoxyphenyl)-N-[6-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 159912792
5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 160814905

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde (CID 160814904) is 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde is COc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1.COc1nc(C(C)C)c(Cc2cnc(N)nc2N)cc1S(C)(=O)=O.O=CC(F)(F)F.
What is the InChIKey of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde?
The InChIKey is SETTUSAEPCFSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S.C15H21N5O3S.C2HF3O/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21;1-8(2)12-9(5-10-7-18-15(17)20-13(10)16)6-11(24(4,21)22)14(19-12)23-3;3-2(4,5)1-6/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36);6-8H,5H2,1-4H3,(H4,16,17,18,20);1H.
What are the key properties of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde?
5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1041.19 g/mol, XLogP of 7.15, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).