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

C15H24ClN5O — CID 3078680

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCCC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C15H23N5O.ClH/c1-4-11(2)19-5-7-20(8-6-19)15-16-10-12-9-13(21)18(3)14(12)17-15;/h10-11H,4-9H2,1-3H3;1H
InChIKeyMHYMBUZIWHEXDC-UHFFFAOYSA-N
MW325.84 g/mol
LogP1.34
Rot. Bonds3

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

2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (PubChem CID 3078680) has the molecular formula C15H24ClN5O and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
PubChem CID3078680
Molecular FormulaC15H24ClN5O
Molecular Weight325.84 g/mol
Exact Mass325.17
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCCC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C15H23N5O.ClH/c1-4-11(2)19-5-7-20(8-6-19)15-16-10-12-9-13(21)18(3)14(12)17-15;/h10-11H,4-9H2,1-3H3;1H
InChIKeyMHYMBUZIWHEXDC-UHFFFAOYSA-N
XLogP1.34
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-butan-2-ylpiperazin-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
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(hexahydro-1H-1,4-diazepin-1-yl)-7-methyl-
CID 3078642
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
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(4-(1,1-dimethylethyl)-1-piperidinyl)-7-methyl-, monohydrochloride
CID 3078656
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (CID 3078680) is 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is CCC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The InChIKey is MHYMBUZIWHEXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.ClH/c1-4-11(2)19-5-7-20(8-6-19)15-16-10-12-9-13(21)18(3)14(12)17-15;/h10-11H,4-9H2,1-3H3;1H.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 3078680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).