2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

C30H28FN5O — CID 162670218

IUPAC2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3[nH]2)cc1
InChIInChI=1S/C30H28FN5O/c1-30(2,3)21-11-9-20(10-12-21)26-17-25-28(32-18-33-29(25)36-26)35-23-13-7-19(8-14-23)15-27(37)34-24-6-4-5-22(31)16-24/h4-14,16-18H,15H2,1-3H3,(H,34,37)(H2,32,33,35,36)
InChIKeyUQFOIFHWAKHFKW-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.99
Rot. Bonds6

About 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (PubChem CID 162670218) has the molecular formula C30H28FN5O and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
PubChem CID162670218
Molecular FormulaC30H28FN5O
Molecular Weight493.59 g/mol
Exact Mass493.23
IUPAC Name2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3[nH]2)cc1
InChIInChI=1S/C30H28FN5O/c1-30(2,3)21-11-9-20(10-12-21)26-17-25-28(32-18-33-29(25)36-26)35-23-13-7-19(8-14-23)15-27(37)34-24-6-4-5-22(31)16-24/h4-14,16-18H,15H2,1-3H3,(H,34,37)(H2,32,33,35,36)
InChIKeyUQFOIFHWAKHFKW-UHFFFAOYSA-N
XLogP6.99
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 162642999
ethane;2-(4-methylphenyl)-N-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 164539171
4-[2-[[4-(4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175520373
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 72737073
N-(3-fluorophenyl)-2-[3-[[7-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68662297
2-(4-ethoxyphenyl)-N-(3-fluorophenyl)acetamide
CID 26579486
4-[4-[(4-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 56934984
N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68663047
N-hydroxy-4-[2-[[4-(4-methylanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164578005
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (CID 162670218) is 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is CC(C)(C)c1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3[nH]2)cc1.
What is the InChIKey of 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is UQFOIFHWAKHFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O/c1-30(2,3)21-11-9-20(10-12-21)26-17-25-28(32-18-33-29(25)36-26)35-23-13-7-19(8-14-23)15-27(37)34-24-6-4-5-22(31)16-24/h4-14,16-18H,15H2,1-3H3,(H,34,37)(H2,32,33,35,36).
What are the key properties of 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 493.59 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 162670218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).