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

C19H20F3N5O4S — CID 154648729

IUPAC2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N[C@H]2CCOC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C19H20F3N5O4S/c1-30-14-7-11(32(2,28)29)3-4-13(14)25-18-26-16-15(12(8-23-16)19(20,21)22)17(27-18)24-10-5-6-31-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,23,24,25,26,27)/t10-/m0/s1
InChIKeyWTOYKIGRWKCHQR-JTQLQIEISA-N
MW471.46 g/mol
LogP3.33
Rot. Bonds6

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

2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648729) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID154648729
Molecular FormulaC19H20F3N5O4S
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC Name2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N[C@H]2CCOC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C19H20F3N5O4S/c1-30-14-7-11(32(2,28)29)3-4-13(14)25-18-26-16-15(12(8-23-16)19(20,21)22)17(27-18)24-10-5-6-31-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,23,24,25,26,27)/t10-/m0/s1
InChIKeyWTOYKIGRWKCHQR-JTQLQIEISA-N
XLogP3.33
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648729) is 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(C)(=O)=O)ccc1Nc1nc(N[C@H]2CCOC2)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is WTOYKIGRWKCHQR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-30-14-7-11(32(2,28)29)3-4-13(14)25-18-26-16-15(12(8-23-16)19(20,21)22)17(27-18)24-10-5-6-31-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,23,24,25,26,27)/t10-/m0/s1.
What are the key properties of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 471.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-[(3S)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).