2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one

C18H18N6O — CID 134131474

IUPAC2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(N2C(=O)C(C)(C)c3cnc(Nc4ccccc4)nc32)cn1
InChIInChI=1S/C18H18N6O/c1-18(2)14-10-19-17(21-12-7-5-4-6-8-12)22-15(14)24(16(18)25)13-9-20-23(3)11-13/h4-11H,1-3H3,(H,19,21,22)
InChIKeyRLLWUKYZBGOFRP-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.91
Rot. Bonds3

About 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one

2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 134131474) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID134131474
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(N2C(=O)C(C)(C)c3cnc(Nc4ccccc4)nc32)cn1
InChIInChI=1S/C18H18N6O/c1-18(2)14-10-19-17(21-12-7-5-4-6-8-12)22-15(14)24(16(18)25)13-9-20-23(3)11-13/h4-11H,1-3H3,(H,19,21,22)
InChIKeyRLLWUKYZBGOFRP-UHFFFAOYSA-N
XLogP2.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one (CID 134131474) is 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(N2C(=O)C(C)(C)c3cnc(Nc4ccccc4)nc32)cn1.
What is the InChIKey of 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RLLWUKYZBGOFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-18(2)14-10-19-17(21-12-7-5-4-6-8-12)22-15(14)24(16(18)25)13-9-20-23(3)11-13/h4-11H,1-3H3,(H,19,21,22).
What are the key properties of 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one?
2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 334.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 134131474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).