methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

C24H26N6O5S — CID 66980936

IUPACmethyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1OC
InChIInChI=1S/C24H26N6O5S/c1-30(36(4,32)33)19-8-6-5-7-15(19)14-26-22-18-11-12-25-21(18)28-24(29-22)27-16-9-10-17(23(31)35-3)20(13-16)34-2/h5-13H,14H2,1-4H3,(H3,25,26,27,28,29)
InChIKeyXMGYRJREVSUGKZ-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.50
Rot. Bonds9

About methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 66980936) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID66980936
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Namemethyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1OC
InChIInChI=1S/C24H26N6O5S/c1-30(36(4,32)33)19-8-6-5-7-15(19)14-26-22-18-11-12-25-21(18)28-24(29-22)27-16-9-10-17(23(31)35-3)20(13-16)34-2/h5-13H,14H2,1-4H3,(H3,25,26,27,28,29)
InChIKeyXMGYRJREVSUGKZ-UHFFFAOYSA-N
XLogP3.50
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 66980936) is methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1OC.
What is the InChIKey of methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is XMGYRJREVSUGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-30(36(4,32)33)19-8-6-5-7-15(19)14-26-22-18-11-12-25-21(18)28-24(29-22)27-16-9-10-17(23(31)35-3)20(13-16)34-2/h5-13H,14H2,1-4H3,(H3,25,26,27,28,29).
What are the key properties of methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 510.58 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 66980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).