6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine

C13H17F3N6O3S — CID 178174058

IUPAC6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESNS(=O)(=O)NCC1(C(F)(F)F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C13H17F3N6O3S/c14-13(15,16)12(6-20-26(17,24)25)1-3-22(4-2-12)11-8-5-9(23)21-10(8)18-7-19-11/h7,20H,1-6H2,(H2,17,24,25)(H,18,19,21,23)
InChIKeyGENZKGAEQKOOIT-UHFFFAOYSA-N
MW394.38 g/mol
LogP-0.09
Rot. Bonds4

About 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine

6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 178174058) has the molecular formula C13H17F3N6O3S and a molecular weight of 394.38 g/mol. Its IUPAC name is 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID178174058
Molecular FormulaC13H17F3N6O3S
Molecular Weight394.38 g/mol
Exact Mass394.10
IUPAC Name6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESNS(=O)(=O)NCC1(C(F)(F)F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C13H17F3N6O3S/c14-13(15,16)12(6-20-26(17,24)25)1-3-22(4-2-12)11-8-5-9(23)21-10(8)18-7-19-11/h7,20H,1-6H2,(H2,17,24,25)(H,18,19,21,23)
InChIKeyGENZKGAEQKOOIT-UHFFFAOYSA-N
XLogP-0.09
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7'-(2,2-Difluoroethyl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 168292990
7'-[(2S)-1,1-difluorobutan-2-yl]-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 168297223
US11384083, Example 10
CID 154684500
4-(3,3,3-Trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 141366504
5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 141366505
5,5-dimethyl-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 141366508
5,5-Difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
CID 163455806
5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175699071
6-Oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride
CID 178174057
4-[4-Fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174066
4-(4-Methylsulfonylpiperazin-1-yl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 53298850
4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082103

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine (CID 178174058) is 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine is NS(=O)(=O)NCC1(C(F)(F)F)CCN(c2ncnc3c2CC(=O)N3)CC1.
What is the InChIKey of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is GENZKGAEQKOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O3S/c14-13(15,16)12(6-20-26(17,24)25)1-3-22(4-2-12)11-8-5-9(23)21-10(8)18-7-19-11/h7,20H,1-6H2,(H2,17,24,25)(H,18,19,21,23).
What are the key properties of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine?
6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 394.38 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 178174058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).