5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid

C26H28N4O2 — CID 171513370

IUPAC5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCCCC(=O)O)cc4)cc23)c1
InChIInChI=1S/C26H28N4O2/c1-18-6-5-8-20(14-18)16-30(2)26-22-15-23(29-25(22)27-17-28-26)21-12-10-19(11-13-21)7-3-4-9-24(31)32/h5-6,8,10-15,17H,3-4,7,9,16H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyJOKPFQGWKKRGJI-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.37
Rot. Bonds9

About 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid

5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid (PubChem CID 171513370) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid
PubChem CID171513370
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCCCC(=O)O)cc4)cc23)c1
InChIInChI=1S/C26H28N4O2/c1-18-6-5-8-20(14-18)16-30(2)26-22-15-23(29-25(22)27-17-28-26)21-12-10-19(11-13-21)7-3-4-9-24(31)32/h5-6,8,10-15,17H,3-4,7,9,16H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyJOKPFQGWKKRGJI-UHFFFAOYSA-N
XLogP5.37
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 69183822
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CID 117803897
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CID 155289261
CID 155289261
CID 44417820
CID 44417820
CID 162649655
CID 162649655
CID 162650080
CID 162650080
CID 162658165
CID 162658165
CID 162667501
CID 162667501
CID 10740466
CID 10740466
CID 19425794
CID 19425794

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid (CID 171513370) is 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid is Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCCCC(=O)O)cc4)cc23)c1.
What is the InChIKey of 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid?
The InChIKey is JOKPFQGWKKRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-6-5-8-20(14-18)16-30(2)26-22-15-23(29-25(22)27-17-28-26)21-12-10-19(11-13-21)7-3-4-9-24(31)32/h5-6,8,10-15,17H,3-4,7,9,16H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid?
5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid has a molecular weight of 428.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pentanoic acid is sourced from PubChem (CID 171513370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).