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

C24H23ClFN5 — CID 68603021

IUPAC5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3cc(F)cc(Cl)c3)c3c(NC4CCNCC4)ncnc32)c1
InChIInChI=1S/C24H23ClFN5/c1-15-3-2-4-20(9-15)31-13-21(16-10-17(25)12-18(26)11-16)22-23(28-14-29-24(22)31)30-19-5-7-27-8-6-19/h2-4,9-14,19,27H,5-8H2,1H3,(H,28,29,30)
InChIKeyFNJOURKCWYBBKA-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.35
Rot. Bonds4

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

5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 68603021) has the molecular formula C24H23ClFN5 and a molecular weight of 435.93 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID68603021
Molecular FormulaC24H23ClFN5
Molecular Weight435.93 g/mol
Exact Mass435.16
IUPAC Name5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3cc(F)cc(Cl)c3)c3c(NC4CCNCC4)ncnc32)c1
InChIInChI=1S/C24H23ClFN5/c1-15-3-2-4-20(9-15)31-13-21(16-10-17(25)12-18(26)11-16)22-23(28-14-29-24(22)31)30-19-5-7-27-8-6-19/h2-4,9-14,19,27H,5-8H2,1H3,(H,28,29,30)
InChIKeyFNJOURKCWYBBKA-UHFFFAOYSA-N
XLogP5.35
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 68603021) is 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3cc(F)cc(Cl)c3)c3c(NC4CCNCC4)ncnc32)c1.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FNJOURKCWYBBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5/c1-15-3-2-4-20(9-15)31-13-21(16-10-17(25)12-18(26)11-16)22-23(28-14-29-24(22)31)30-19-5-7-27-8-6-19/h2-4,9-14,19,27H,5-8H2,1H3,(H,28,29,30).
What are the key properties of 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 435.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 68603021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).