methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate

C22H21N5O4S — CID 67086469

IUPACmethyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H21N5O4S/c1-31-19(28)11-18(23)15-9-7-14(8-10-15)17-12-27(22-20(17)21(24)25-13-26-22)32(29,30)16-5-3-2-4-6-16/h2-10,12-13,18H,11,23H2,1H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyGCTTWNUOVQFVFG-GOSISDBHSA-N
MW451.51 g/mol
LogP2.48
Rot. Bonds6

About methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate

methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate (PubChem CID 67086469) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
PubChem CID67086469
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Namemethyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H21N5O4S/c1-31-19(28)11-18(23)15-9-7-14(8-10-15)17-12-27(22-20(17)21(24)25-13-26-22)32(29,30)16-5-3-2-4-6-16/h2-10,12-13,18H,11,23H2,1H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyGCTTWNUOVQFVFG-GOSISDBHSA-N
XLogP2.48
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate (CID 67086469) is methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate is COC(=O)C[C@@H](N)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate?
The InChIKey is GCTTWNUOVQFVFG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-31-19(28)11-18(23)15-9-7-14(8-10-15)17-12-27(22-20(17)21(24)25-13-26-22)32(29,30)16-5-3-2-4-6-16/h2-10,12-13,18H,11,23H2,1H3,(H2,24,25,26)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate?
methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate has a molecular weight of 451.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate is sourced from PubChem (CID 67086469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).