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

C30H30N4O — CID 4750401

IUPACN-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)C(C)C)ncnc32)cc1
InChIInChI=1S/C30H30N4O/c1-4-35-26-17-15-25(16-18-26)34-20-27(24-13-9-6-10-14-24)28-29(31-21-32-30(28)34)33(22(2)3)19-23-11-7-5-8-12-23/h5-18,20-22H,4,19H2,1-3H3
InChIKeyPGEYFLKOKAHCPI-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.90
Rot. Bonds8

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

N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4750401) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4750401
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC NameN-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)C(C)C)ncnc32)cc1
InChIInChI=1S/C30H30N4O/c1-4-35-26-17-15-25(16-18-26)34-20-27(24-13-9-6-10-14-24)28-29(31-21-32-30(28)34)33(22(2)3)19-23-11-7-5-8-12-23/h5-18,20-22H,4,19H2,1-3H3
InChIKeyPGEYFLKOKAHCPI-UHFFFAOYSA-N
XLogP6.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4750401) is N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(N(Cc4ccccc4)C(C)C)ncnc32)cc1.
What is the InChIKey of N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PGEYFLKOKAHCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O/c1-4-35-26-17-15-25(16-18-26)34-20-27(24-13-9-6-10-14-24)28-29(31-21-32-30(28)34)33(22(2)3)19-23-11-7-5-8-12-23/h5-18,20-22H,4,19H2,1-3H3.
What are the key properties of N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4750401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).