7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C27H23ClN4O — CID 23933163

IUPAC7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H23ClN4O/c1-18-12-13-21(14-23(18)28)32-16-22(19-8-4-3-5-9-19)25-26(30-17-31-27(25)32)29-15-20-10-6-7-11-24(20)33-2/h3-14,16-17H,15H2,1-2H3,(H,29,30,31)
InChIKeyASXIMNKSKFLMKR-UHFFFAOYSA-N
MW454.96 g/mol
LogP6.67
Rot. Bonds6

About 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 23933163) has the molecular formula C27H23ClN4O and a molecular weight of 454.96 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID23933163
Molecular FormulaC27H23ClN4O
Molecular Weight454.96 g/mol
Exact Mass454.16
IUPAC Name7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H23ClN4O/c1-18-12-13-21(14-23(18)28)32-16-22(19-8-4-3-5-9-19)25-26(30-17-31-27(25)32)29-15-20-10-6-7-11-24(20)33-2/h3-14,16-17H,15H2,1-2H3,(H,29,30,31)
InChIKeyASXIMNKSKFLMKR-UHFFFAOYSA-N
XLogP6.67
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4063686
2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 23989868
7-(3-chloro-4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4257226
N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4115346
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
N-(2-methoxyethyl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4053205
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4630144
N-[(2-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431901
7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136492
N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136490

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 23933163) is 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ASXIMNKSKFLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O/c1-18-12-13-21(14-23(18)28)32-16-22(19-8-4-3-5-9-19)25-26(30-17-31-27(25)32)29-15-20-10-6-7-11-24(20)33-2/h3-14,16-17H,15H2,1-2H3,(H,29,30,31).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 454.96 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 23933163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).