N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide

C23H24FN5O2 — CID 156646676

IUPACN-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(C(O)C(=O)Nc2ccc(-c3cn(C)c4nc(C)nc(N)c34)c(F)c2)=CCC1
InChIInChI=1S/C23H24FN5O2/c1-12-5-4-6-14(9-12)20(30)23(31)28-15-7-8-16(18(24)10-15)17-11-29(3)22-19(17)21(25)26-13(2)27-22/h6-11,20,30H,4-5H2,1-3H3,(H,28,31)(H2,25,26,27)
InChIKeyGSXBYKXPOVXIIU-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.63
Rot. Bonds4

About N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide

N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 156646676) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID156646676
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC NameN-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(C(O)C(=O)Nc2ccc(-c3cn(C)c4nc(C)nc(N)c34)c(F)c2)=CCC1
InChIInChI=1S/C23H24FN5O2/c1-12-5-4-6-14(9-12)20(30)23(31)28-15-7-8-16(18(24)10-15)17-11-29(3)22-19(17)21(25)26-13(2)27-22/h6-11,20,30H,4-5H2,1-3H3,(H,28,31)(H2,25,26,27)
InChIKeyGSXBYKXPOVXIIU-UHFFFAOYSA-N
XLogP3.63
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide (CID 156646676) is N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide is CC1=CC(C(O)C(=O)Nc2ccc(-c3cn(C)c4nc(C)nc(N)c34)c(F)c2)=CCC1.
What is the InChIKey of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is GSXBYKXPOVXIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-12-5-4-6-14(9-12)20(30)23(31)28-15-7-8-16(18(24)10-15)17-11-29(3)22-19(17)21(25)26-13(2)27-22/h6-11,20,30H,4-5H2,1-3H3,(H,28,31)(H2,25,26,27).
What are the key properties of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide?
N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-2-hydroxy-2-(5-methylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 156646676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).