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

C13H18ClF3N6O3S — CID 178174057

IUPAC6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.NS(=O)(=O)NCC1(C(F)(F)F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C13H17F3N6O3S.ClH/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);1H
InChIKeyLVYJXCZASYRRMY-UHFFFAOYSA-N
MW430.84 g/mol
LogP0.34
Rot. Bonds4

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

6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride (PubChem CID 178174057) has the molecular formula C13H18ClF3N6O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride
PubChem CID178174057
Molecular FormulaC13H18ClF3N6O3S
Molecular Weight430.84 g/mol
Exact Mass430.08
IUPAC Name6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.NS(=O)(=O)NCC1(C(F)(F)F)CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C13H17F3N6O3S.ClH/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);1H
InChIKeyLVYJXCZASYRRMY-UHFFFAOYSA-N
XLogP0.34
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
CID 178174058
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-Piperidin-1-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59161460
4-(4-Aminopiperidin-1-yl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59161471
4-(methyl(4-methylpiperidin-3-yl)amino)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 67056767
4-Piperazin-1-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
CID 67538771

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;hydrochloride?
The IUPAC name of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride (CID 178174057) is 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is LVYJXCZASYRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O3S.ClH/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);1H.
What are the key properties of 6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride?
6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine;hydrochloride has a molecular weight of 430.84 g/mol, XLogP of 0.34, 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;hydrochloride is sourced from PubChem (CID 178174057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).