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

C26H20ClFN4 — CID 4083304

IUPAC7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(F)cc4)ncnc32)cc1Cl
InChIInChI=1S/C26H20ClFN4/c1-17-7-12-21(13-23(17)27)32-15-22(19-5-3-2-4-6-19)24-25(30-16-31-26(24)32)29-14-18-8-10-20(28)11-9-18/h2-13,15-16H,14H2,1H3,(H,29,30,31)
InChIKeyCIHIMQVFNYIURQ-UHFFFAOYSA-N
MW442.93 g/mol
LogP6.80
Rot. Bonds5

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

7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4083304) has the molecular formula C26H20ClFN4 and a molecular weight of 442.93 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4083304
Molecular FormulaC26H20ClFN4
Molecular Weight442.93 g/mol
Exact Mass442.14
IUPAC Name7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(F)cc4)ncnc32)cc1Cl
InChIInChI=1S/C26H20ClFN4/c1-17-7-12-21(13-23(17)27)32-15-22(19-5-3-2-4-6-19)24-25(30-16-31-26(24)32)29-14-18-8-10-20(28)11-9-18/h2-13,15-16H,14H2,1H3,(H,29,30,31)
InChIKeyCIHIMQVFNYIURQ-UHFFFAOYSA-N
XLogP6.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.93
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4083304) is 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(F)cc4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CIHIMQVFNYIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4/c1-17-7-12-21(13-23(17)27)32-15-22(19-5-3-2-4-6-19)24-25(30-16-31-26(24)32)29-14-18-8-10-20(28)11-9-18/h2-13,15-16H,14H2,1H3,(H,29,30,31).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.93 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4083304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).