1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

C20H26N6O4S — CID 59239622

IUPAC1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C20H26N6O4S/c1-3-21-20(27)22-15-6-4-14(5-7-15)18-23-17-13-26(31(2,28)29)12-16(17)19(24-18)25-8-10-30-11-9-25/h4-7H,3,8-13H2,1-2H3,(H2,21,22,27)
InChIKeySEKIFRCYOFMYMZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.40
Rot. Bonds5

About 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 59239622) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID59239622
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C20H26N6O4S/c1-3-21-20(27)22-15-6-4-14(5-7-15)18-23-17-13-26(31(2,28)29)12-16(17)19(24-18)25-8-10-30-11-9-25/h4-7H,3,8-13H2,1-2H3,(H2,21,22,27)
InChIKeySEKIFRCYOFMYMZ-UHFFFAOYSA-N
XLogP1.40
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 59239622) is 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(S(C)(=O)=O)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is SEKIFRCYOFMYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-3-21-20(27)22-15-6-4-14(5-7-15)18-23-17-13-26(31(2,28)29)12-16(17)19(24-18)25-8-10-30-11-9-25/h4-7H,3,8-13H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 446.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 59239622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).