1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C19H23N5 — CID 58016039

IUPAC1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C19H23N5/c1-23(2)16-9-7-15(8-10-16)21-19-20-13-14-11-12-24(18(14)22-19)17-5-3-4-6-17/h7-13,17H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNOBFXBZVOKYHTN-UHFFFAOYSA-N
MW321.43 g/mol
LogP4.36
Rot. Bonds4

About 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 58016039) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID58016039
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C19H23N5/c1-23(2)16-9-7-15(8-10-16)21-19-20-13-14-11-12-24(18(14)22-19)17-5-3-4-6-17/h7-13,17H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNOBFXBZVOKYHTN-UHFFFAOYSA-N
XLogP4.36
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 58016039) is 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2ncc3ccn(C4CCCC4)c3n2)cc1.
What is the InChIKey of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is NOBFXBZVOKYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-23(2)16-9-7-15(8-10-16)21-19-20-13-14-11-12-24(18(14)22-19)17-5-3-4-6-17/h7-13,17H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 321.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 58016039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).