6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C17H19N5 — CID 150957046

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN1CCN(c2ccc(-c3cc4cncnc4[nH]3)cc2)CC1
InChIInChI=1S/C17H19N5/c1-21-6-8-22(9-7-21)15-4-2-13(3-5-15)16-10-14-11-18-12-19-17(14)20-16/h2-5,10-12H,6-9H2,1H3,(H,18,19,20)
InChIKeyLLHKYLDLNUWIGX-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.38
Rot. Bonds2

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 150957046) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID150957046
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN1CCN(c2ccc(-c3cc4cncnc4[nH]3)cc2)CC1
InChIInChI=1S/C17H19N5/c1-21-6-8-22(9-7-21)15-4-2-13(3-5-15)16-10-14-11-18-12-19-17(14)20-16/h2-5,10-12H,6-9H2,1H3,(H,18,19,20)
InChIKeyLLHKYLDLNUWIGX-UHFFFAOYSA-N
XLogP2.38
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 150957046) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is CN1CCN(c2ccc(-c3cc4cncnc4[nH]3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LLHKYLDLNUWIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-21-6-8-22(9-7-21)15-4-2-13(3-5-15)16-10-14-11-18-12-19-17(14)20-16/h2-5,10-12H,6-9H2,1H3,(H,18,19,20).
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 293.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 150957046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).