7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H28ClN5O — CID 4063686

IUPAC7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-19-8-9-21(16-23(19)27)32-17-22(20-6-3-2-4-7-20)24-25(29-18-30-26(24)32)28-10-5-11-31-12-14-33-15-13-31/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30)
InChIKeyXEBKCEGPAGGIAS-UHFFFAOYSA-N
MW462.00 g/mol
LogP5.18
Rot. Bonds7

About 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4063686) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4063686
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-19-8-9-21(16-23(19)27)32-17-22(20-6-3-2-4-7-20)24-25(29-18-30-26(24)32)28-10-5-11-31-12-14-33-15-13-31/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30)
InChIKeyXEBKCEGPAGGIAS-UHFFFAOYSA-N
XLogP5.18
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4063686) is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XEBKCEGPAGGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-19-8-9-21(16-23(19)27)32-17-22(20-6-3-2-4-7-20)24-25(29-18-30-26(24)32)28-10-5-11-31-12-14-33-15-13-31/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.00 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).