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

C26H29ClN5O+ — CID 4257226

IUPAC7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)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)/p+1
InChIKeyXEBKCEGPAGGIAS-UHFFFAOYSA-O
MW463.01 g/mol
LogP3.77
Rot. Bonds7

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

7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4257226) has the molecular formula C26H29ClN5O+ and a molecular weight of 463.01 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4257226
Molecular FormulaC26H29ClN5O+
Molecular Weight463.01 g/mol
Exact Mass462.21
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)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)/p+1
InChIKeyXEBKCEGPAGGIAS-UHFFFAOYSA-O
XLogP3.77
TPSA56.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4257226) is 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-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-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XEBKCEGPAGGIAS-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 463.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4257226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).