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

C12H17FN6O3S — CID 178174066

IUPAC4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESNS(=O)(=O)NCC1(F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C12H17FN6O3S/c13-12(6-17-23(14,21)22)1-3-19(4-2-12)11-8-5-9(20)18-10(8)15-7-16-11/h7,17H,1-6H2,(H2,14,21,22)(H,15,16,18,20)
InChIKeyNFNIHURESFCNCU-UHFFFAOYSA-N
MW344.37 g/mol
LogP-0.93
Rot. Bonds4

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

4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 178174066) has the molecular formula C12H17FN6O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID178174066
Molecular FormulaC12H17FN6O3S
Molecular Weight344.37 g/mol
Exact Mass344.11
IUPAC Name4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESNS(=O)(=O)NCC1(F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C12H17FN6O3S/c13-12(6-17-23(14,21)22)1-3-19(4-2-12)11-8-5-9(20)18-10(8)15-7-16-11/h7,17H,1-6H2,(H2,14,21,22)(H,15,16,18,20)
InChIKeyNFNIHURESFCNCU-UHFFFAOYSA-N
XLogP-0.93
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Tofacitinib metabolite-1
CID 67965296
4-(3,3,3-Trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 141366504
5,5-dimethyl-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 141366508
6-Oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride
CID 178174057
6-Oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174058
Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393
4-(4-Methylsulfonylpiperazin-1-yl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 53298850
4-(2-ethylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 24987694
5-Methyl-2-piperidin-1-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 24988079
3-(4-methyl-3-(methyl(6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
CID 51034261
4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082103
4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082104

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine (CID 178174066) is 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine is NS(=O)(=O)NCC1(F)CCN(c2ncnc3c2CC(=O)N3)CC1.
What is the InChIKey of 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is NFNIHURESFCNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN6O3S/c13-12(6-17-23(14,21)22)1-3-19(4-2-12)11-8-5-9(20)18-10(8)15-7-16-11/h7,17H,1-6H2,(H2,14,21,22)(H,15,16,18,20).
What are the key properties of 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine?
4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 344.37 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 178174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).