7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C19H23N5O3S — CID 118610763

IUPAC7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(N2C[C@H](C)OC[C@@H]2C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C19H23N5O3S/c1-11-10-27-12(2)9-24(11)19-16-15(21-13(3)22-19)17(18(20)23-16)28(25,26)14-7-5-4-6-8-14/h4-8,11-12,23H,9-10,20H2,1-3H3/t11-,12-/m0/s1
InChIKeyPDTVIYFUEMCZIY-RYUDHWBXSA-N
MW401.49 g/mol
LogP2.29
Rot. Bonds3

About 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118610763) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118610763
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(N2C[C@H](C)OC[C@@H]2C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C19H23N5O3S/c1-11-10-27-12(2)9-24(11)19-16-15(21-13(3)22-19)17(18(20)23-16)28(25,26)14-7-5-4-6-8-14/h4-8,11-12,23H,9-10,20H2,1-3H3/t11-,12-/m0/s1
InChIKeyPDTVIYFUEMCZIY-RYUDHWBXSA-N
XLogP2.29
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118610763) is 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(N2C[C@H](C)OC[C@@H]2C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is PDTVIYFUEMCZIY-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-11-10-27-12(2)9-24(11)19-16-15(21-13(3)22-19)17(18(20)23-16)28(25,26)14-7-5-4-6-8-14/h4-8,11-12,23H,9-10,20H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 401.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118610763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).