6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide

C25H28N6O — CID 143645665

IUPAC6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide
SMILESNC(=O)CCCCCNc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H28N6O/c26-23(32)9-5-2-6-14-27-20-12-10-19(11-13-20)22-15-21-24(29-17-30-25(21)31-22)28-16-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15,17,27H,2,5-6,9,14,16H2,(H2,26,32)(H2,28,29,30,31)
InChIKeyRRTGLCODEZAONX-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.69
Rot. Bonds11

About 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide

6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide (PubChem CID 143645665) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide.

Molecular Properties

Compound Name6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide
PubChem CID143645665
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide
SMILESNC(=O)CCCCCNc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H28N6O/c26-23(32)9-5-2-6-14-27-20-12-10-19(11-13-20)22-15-21-24(29-17-30-25(21)31-22)28-16-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15,17,27H,2,5-6,9,14,16H2,(H2,26,32)(H2,28,29,30,31)
InChIKeyRRTGLCODEZAONX-UHFFFAOYSA-N
XLogP4.69
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide?
The IUPAC name of 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide (CID 143645665) is 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide.
What is the SMILES notation for 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide?
The canonical SMILES for 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide is NC(=O)CCCCCNc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide?
The InChIKey is RRTGLCODEZAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c26-23(32)9-5-2-6-14-27-20-12-10-19(11-13-20)22-15-21-24(29-17-30-25(21)31-22)28-16-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15,17,27H,2,5-6,9,14,16H2,(H2,26,32)(H2,28,29,30,31).
What are the key properties of 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide?
6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide has a molecular weight of 428.54 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide is sourced from PubChem (CID 143645665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).