4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H18F3N5O3S — CID 154648688

IUPAC4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C17H18F3N5O3S/c1-4-21-14-13-10(17(18,19)20)8-22-15(13)25-16(24-14)23-11-6-5-9(29(3,26)27)7-12(11)28-2/h5-8H,4H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyBYSYRJQKZODMTC-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.56
Rot. Bonds6

About 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648688) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID154648688
Molecular FormulaC17H18F3N5O3S
Molecular Weight429.42 g/mol
Exact Mass429.11
IUPAC Name4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C17H18F3N5O3S/c1-4-21-14-13-10(17(18,19)20)8-22-15(13)25-16(24-14)23-11-6-5-9(29(3,26)27)7-12(11)28-2/h5-8H,4H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyBYSYRJQKZODMTC-UHFFFAOYSA-N
XLogP3.56
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162392007
4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648752
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-N-butyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162371194
2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046262
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648808
N-ethyl-2-methoxy-4-methylsulfonylaniline
CID 170597285
4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162371184
4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175846464
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175846558
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870238
4-ethoxy-N-(2-methoxy-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 164806062

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648688) is 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is BYSYRJQKZODMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3S/c1-4-21-14-13-10(17(18,19)20)8-22-15(13)25-16(24-14)23-11-6-5-9(29(3,26)27)7-12(11)28-2/h5-8H,4H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 429.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).