1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C34H42N8O5S — CID 68761181

IUPAC1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc5c(c(N6C7CCC6COC7)n4)CN(S(C)(=O)=O)C5)cc3)cc2)CC1
InChIInChI=1S/C34H42N8O5S/c1-39(2)26-14-16-40(17-15-26)33(43)23-6-10-25(11-7-23)36-34(44)35-24-8-4-22(5-9-24)31-37-30-19-41(48(3,45)46)18-29(30)32(38-31)42-27-12-13-28(42)21-47-20-27/h4-11,26-28H,12-21H2,1-3H3,(H2,35,36,44)
InChIKeyMLRDOINSLXLVJW-UHFFFAOYSA-N
MW674.83 g/mol
LogP3.60
Rot. Bonds7

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 68761181) has the molecular formula C34H42N8O5S and a molecular weight of 674.83 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID68761181
Molecular FormulaC34H42N8O5S
Molecular Weight674.83 g/mol
Exact Mass674.30
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc5c(c(N6C7CCC6COC7)n4)CN(S(C)(=O)=O)C5)cc3)cc2)CC1
InChIInChI=1S/C34H42N8O5S/c1-39(2)26-14-16-40(17-15-26)33(43)23-6-10-25(11-7-23)36-34(44)35-24-8-4-22(5-9-24)31-37-30-19-41(48(3,45)46)18-29(30)32(38-31)42-27-12-13-28(42)21-47-20-27/h4-11,26-28H,12-21H2,1-3H3,(H2,35,36,44)
InChIKeyMLRDOINSLXLVJW-UHFFFAOYSA-N
XLogP3.60
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 68761181) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc5c(c(N6C7CCC6COC7)n4)CN(S(C)(=O)=O)C5)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is MLRDOINSLXLVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O5S/c1-39(2)26-14-16-40(17-15-26)33(43)23-6-10-25(11-7-23)36-34(44)35-24-8-4-22(5-9-24)31-37-30-19-41(48(3,45)46)18-29(30)32(38-31)42-27-12-13-28(42)21-47-20-27/h4-11,26-28H,12-21H2,1-3H3,(H2,35,36,44).
What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 674.83 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68761181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).