N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C27H24N4O — CID 4136490

IUPACN-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C27H24N4O/c1-2-32-23-15-13-22(14-16-23)31-18-24(21-11-7-4-8-12-21)25-26(29-19-30-27(25)31)28-17-20-9-5-3-6-10-20/h3-16,18-19H,2,17H2,1H3,(H,28,29,30)
InChIKeyMONVOJWUZOROQT-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.10
Rot. Bonds7

About N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4136490) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4136490
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC NameN-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C27H24N4O/c1-2-32-23-15-13-22(14-16-23)31-18-24(21-11-7-4-8-12-21)25-26(29-19-30-27(25)31)28-17-20-9-5-3-6-10-20/h3-16,18-19H,2,17H2,1H3,(H,28,29,30)
InChIKeyMONVOJWUZOROQT-UHFFFAOYSA-N
XLogP6.10
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4136490) is N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1.
What is the InChIKey of N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MONVOJWUZOROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c1-2-32-23-15-13-22(14-16-23)31-18-24(21-11-7-4-8-12-21)25-26(29-19-30-27(25)31)28-17-20-9-5-3-6-10-20/h3-16,18-19H,2,17H2,1H3,(H,28,29,30).
What are the key properties of N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 420.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4136490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).