1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

C19H21N5O — CID 70713240

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(c3ncnc4[nH]ccc34)CC2=O)c1
InChIInChI=1S/C19H21N5O/c1-13-7-14(2)9-15(8-13)10-23-5-6-24(11-17(23)25)19-16-3-4-20-18(16)21-12-22-19/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,21,22)
InChIKeyIVUSKCWBGSEMHO-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 70713240) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID70713240
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(c3ncnc4[nH]ccc34)CC2=O)c1
InChIInChI=1S/C19H21N5O/c1-13-7-14(2)9-15(8-13)10-23-5-6-24(11-17(23)25)19-16-3-4-20-18(16)21-12-22-19/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,21,22)
InChIKeyIVUSKCWBGSEMHO-UHFFFAOYSA-N
XLogP2.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (CID 70713240) is 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is Cc1cc(C)cc(CN2CCN(c3ncnc4[nH]ccc34)CC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is IVUSKCWBGSEMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-7-14(2)9-15(8-13)10-23-5-6-24(11-17(23)25)19-16-3-4-20-18(16)21-12-22-19/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 335.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 70713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).