1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C26H27N5O — CID 4580981

IUPAC1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1
InChIInChI=1S/C26H27N5O/c1-19-10-12-21(13-11-19)31-17-22(20-7-3-2-4-8-20)24-25(28-18-29-26(24)31)27-14-6-16-30-15-5-9-23(30)32/h2-4,7-8,10-13,17-18H,5-6,9,14-16H2,1H3,(H,27,28,29)
InChIKeyKVKALDQYVOMJRL-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.82
Rot. Bonds7

About 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 4580981) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID4580981
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1
InChIInChI=1S/C26H27N5O/c1-19-10-12-21(13-11-19)31-17-22(20-7-3-2-4-8-20)24-25(28-18-29-26(24)31)27-14-6-16-30-15-5-9-23(30)32/h2-4,7-8,10-13,17-18H,5-6,9,14-16H2,1H3,(H,27,28,29)
InChIKeyKVKALDQYVOMJRL-UHFFFAOYSA-N
XLogP4.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
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 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 4580981) is 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1.
What is the InChIKey of 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KVKALDQYVOMJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-19-10-12-21(13-11-19)31-17-22(20-7-3-2-4-8-20)24-25(28-18-29-26(24)31)27-14-6-16-30-15-5-9-23(30)32/h2-4,7-8,10-13,17-18H,5-6,9,14-16H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 425.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 4580981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).