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

C25H27ClN5O+ — CID 4257522

IUPAC7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)ncnc32)cc1
InChIInChI=1S/C25H26ClN5O/c26-20-7-9-21(10-8-20)31-17-22(19-5-2-1-3-6-19)23-24(28-18-29-25(23)31)27-11-4-12-30-13-15-32-16-14-30/h1-3,5-10,17-18H,4,11-16H2,(H,27,28,29)/p+1
InChIKeySLJWSAQZYIFCID-UHFFFAOYSA-O
MW448.98 g/mol
LogP3.46
Rot. Bonds7

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

7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4257522) has the molecular formula C25H27ClN5O+ and a molecular weight of 448.98 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4257522
Molecular FormulaC25H27ClN5O+
Molecular Weight448.98 g/mol
Exact Mass448.19
IUPAC Name7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)ncnc32)cc1
InChIInChI=1S/C25H26ClN5O/c26-20-7-9-21(10-8-20)31-17-22(19-5-2-1-3-6-19)23-24(28-18-29-25(23)31)27-11-4-12-30-13-15-32-16-14-30/h1-3,5-10,17-18H,4,11-16H2,(H,27,28,29)/p+1
InChIKeySLJWSAQZYIFCID-UHFFFAOYSA-O
XLogP3.46
TPSA56.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.46
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-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4257522) is 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Clc1ccc(-n2cc(-c3ccccc3)c3c(NCCC[NH+]4CCOCC4)ncnc32)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SLJWSAQZYIFCID-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26ClN5O/c26-20-7-9-21(10-8-20)31-17-22(19-5-2-1-3-6-19)23-24(28-18-29-25(23)31)27-11-4-12-30-13-15-32-16-14-30/h1-3,5-10,17-18H,4,11-16H2,(H,27,28,29)/p+1.
What are the key properties of 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.98 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4257522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).