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

C14H22ClN5O — CID 3078676

IUPAC7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C14H21N5O.ClH/c1-10(2)18-4-6-19(7-5-18)14-15-9-11-8-12(20)17(3)13(11)16-14;/h9-10H,4-8H2,1-3H3;1H
InChIKeyDYPZYXHWPPPLCR-UHFFFAOYSA-N
MW311.82 g/mol
LogP0.95
Rot. Bonds2

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

7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (PubChem CID 3078676) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
PubChem CID3078676
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C14H21N5O.ClH/c1-10(2)18-4-6-19(7-5-18)14-15-9-11-8-12(20)17(3)13(11)16-14;/h9-10H,4-8H2,1-3H3;1H
InChIKeyDYPZYXHWPPPLCR-UHFFFAOYSA-N
XLogP0.95
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The IUPAC name of 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (CID 3078676) is 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The canonical SMILES for 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is CC(C)N1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl.
What is the InChIKey of 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The InChIKey is DYPZYXHWPPPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.ClH/c1-10(2)18-4-6-19(7-5-18)14-15-9-11-8-12(20)17(3)13(11)16-14;/h9-10H,4-8H2,1-3H3;1H.
What are the key properties of 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride has a molecular weight of 311.82 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 3078676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).