N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C24H24BrFN6O — CID 71525283

IUPACN-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIInChI=1S/C24H24BrFN6O/c1-24(2,3)22(33)32-23-30-20-17(12-15(28-20)8-7-14-6-4-5-11-27-14)21(31-23)29-16-9-10-19(26)18(25)13-16/h4-6,9-13H,7-8H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyYVZYNRNDTAXXKA-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.77
Rot. Bonds6

About N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 71525283) has the molecular formula C24H24BrFN6O and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
PubChem CID71525283
Molecular FormulaC24H24BrFN6O
Molecular Weight511.40 g/mol
Exact Mass510.12
IUPAC NameN-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIInChI=1S/C24H24BrFN6O/c1-24(2,3)22(33)32-23-30-20-17(12-15(28-20)8-7-14-6-4-5-11-27-14)21(31-23)29-16-9-10-19(26)18(25)13-16/h4-6,9-13H,7-8H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyYVZYNRNDTAXXKA-UHFFFAOYSA-N
XLogP5.77
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 71525283) is N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1.
What is the InChIKey of N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is YVZYNRNDTAXXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6O/c1-24(2,3)22(33)32-23-30-20-17(12-15(28-20)8-7-14-6-4-5-11-27-14)21(31-23)29-16-9-10-19(26)18(25)13-16/h4-6,9-13H,7-8H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 511.40 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71525283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).