2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride

C16H25ClN4O — CID 3078656

IUPAC2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCC(C(C)(C)C)CC3)nc21.Cl
InChIInChI=1S/C16H24N4O.ClH/c1-16(2,3)12-5-7-20(8-6-12)15-17-10-11-9-13(21)19(4)14(11)18-15;/h10,12H,5-9H2,1-4H3;1H
InChIKeyXSNBKKFEHBGTHJ-UHFFFAOYSA-N
MW324.86 g/mol
LogP2.68
Rot. Bonds1

About 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride

2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (PubChem CID 3078656) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
PubChem CID3078656
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCC(C(C)(C)C)CC3)nc21.Cl
InChIInChI=1S/C16H24N4O.ClH/c1-16(2,3)12-5-7-20(8-6-12)15-17-10-11-9-13(21)19(4)14(11)18-15;/h10,12H,5-9H2,1-4H3;1H
InChIKeyXSNBKKFEHBGTHJ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride with MolForge

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Related Compounds

6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-((1-methylethyl)amino)-, monohydrochloride
CID 3078644
1-Piperazinecarboxamide, N,N-diethyl-4-(6,7-dihydro-7-methyl-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-2-yl)-
CID 3078643
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-morpholinyl)-, monohydrochloride
CID 3078646
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-thiomorpholinyl)-, monohydrochloride
CID 3078648
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(3-methyl-1-piperidinyl)-, monohydrochloride
CID 3078650
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-methyl-1-piperidinyl)-, monohydrochloride
CID 3078652
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-(1-methylethyl)-1-piperidinyl)-, monohydrochloride
CID 3078654
4-Piperidinecarbonitrile, 1-(6,7-dihydro-7-methyl-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-2-yl)-, monohydrochloride
CID 3078662
4-Piperidinecarboxylic acid, 1-(6,7-dihydro-7-methyl-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-2-yl)-,ethyl ester, monohydrochloride
CID 3078664
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(1,4'-bipiperidin)-1'-yl-7-methyl-, monohydrochloride
CID 3078666
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(4-ethyl-1-piperazinyl)-7-methyl-, monohydrochloride
CID 3078674
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-(1-methylethyl)-1-piperazinyl)-, monohydrochloride
CID 3078676

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (CID 3078656) is 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is CN1C(=O)Cc2cnc(N3CCC(C(C)(C)C)CC3)nc21.Cl.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The InChIKey is XSNBKKFEHBGTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.ClH/c1-16(2,3)12-5-7-20(8-6-12)15-17-10-11-9-13(21)19(4)14(11)18-15;/h10,12H,5-9H2,1-4H3;1H.
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride has a molecular weight of 324.86 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 3078656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).