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

C27H23ClN4O — CID 4136492

IUPACN-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIInChI=1S/C27H23ClN4O/c1-2-33-23-13-11-22(12-14-23)32-17-24(20-8-4-3-5-9-20)25-26(30-18-31-27(25)32)29-16-19-7-6-10-21(28)15-19/h3-15,17-18H,2,16H2,1H3,(H,29,30,31)
InChIKeyCMQHHYZEJVLUKR-UHFFFAOYSA-N
MW454.96 g/mol
LogP6.75
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4136492) has the molecular formula C27H23ClN4O and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4136492
Molecular FormulaC27H23ClN4O
Molecular Weight454.96 g/mol
Exact Mass454.16
IUPAC NameN-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIInChI=1S/C27H23ClN4O/c1-2-33-23-13-11-22(12-14-23)32-17-24(20-8-4-3-5-9-20)25-26(30-18-31-27(25)32)29-16-19-7-6-10-21(28)15-19/h3-15,17-18H,2,16H2,1H3,(H,29,30,31)
InChIKeyCMQHHYZEJVLUKR-UHFFFAOYSA-N
XLogP6.75
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136490
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4115346
7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136488
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
7-(4-ethoxyphenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3544873
7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4982905
N-(2-methoxyethyl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4053205
1-[[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 4048400
N-benzyl-7-(4-ethoxyphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4750401
7-(4-ethoxyphenyl)-N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 51699732
7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 22590064

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4136492) is N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CMQHHYZEJVLUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O/c1-2-33-23-13-11-22(12-14-23)32-17-24(20-8-4-3-5-9-20)25-26(30-18-31-27(25)32)29-16-19-7-6-10-21(28)15-19/h3-15,17-18H,2,16H2,1H3,(H,29,30,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 454.96 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4136492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).